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NCID-ZINC05411492
MMsINC code: MMs02460241
Type:
Neutral
Formula:
C
2
7
H
2
8
N
6
O
4
SMILES:
O=C1NC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1c2c([nH]c1
)cccc2)C(=O)N
InChI:
InChI=1/C27H28N6O4/c28-25(35)22(11-15-13-29-19-7-3-1-5-17(15)19)32-27(37)23(33-26(36)21-9-10-24(34)31-21)12-16-14-30-20-8-4-2-6-18(16)20/h1-8,13-14,21-23,29-30H,9-12H2,(H2,28,35)(H,31,34)(H,32,37)(H,33,36)/t21-,22-,23+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=127.156 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 500.559 g/mol
logS: -4.85788
SlogP: 1.16784
Reactive groups: 0
Topological Properties
Globularity: 0.22521
Sterimol/B1: 4.6433
Sterimol/B2: 5.28307
Sterimol/B3: 6.79751
Sterimol/B4: 8.36823
Sterimol/L: 14.9232
Surface and Volume Properties
Accessible surface: 741.588
Positive charged surface: 450.697
Negative charged surface: 285.219
Volume: 464.875
Hydrophobic surface: 437.686
Hydrophilic surface: 303.902
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.