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NCID-ZINC05385587
MMsINC code: MMs02457407
Type:
Neutral
Formula:
C
2
1
H
2
5
N
7
O
6
SMILES:
O=C1NC(=NC=2NCC3N(C1=2)CCN(C3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O
)=O)N
InChI:
InChI=1/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-8-7-27(10-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13-,14+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=190.418 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 471.474 g/mol
logS: -2.93988
SlogP: -1.5582
Reactive groups: 0
Topological Properties
Globularity: 0.131302
Sterimol/B1: 2.53524
Sterimol/B2: 3.7068
Sterimol/B3: 6.52397
Sterimol/B4: 7.49439
Sterimol/L: 17.7052
Surface and Volume Properties
Accessible surface: 709.631
Positive charged surface: 492.989
Negative charged surface: 216.642
Volume: 401.125
Hydrophobic surface: 262.216
Hydrophilic surface: 447.415
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02457408
NCID-ZINC05385587