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SIAL-ZINC05273597
MMsINC code: MMs03927055
Type:
Neutral
Formula:
C
2
5
H
3
0
N
6
O
2
SMILES:
O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)Cc1ccccc1)CCCNC(N)=N
InChI:
InChI=1/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=81.5499 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 446.555 g/mol
logS: -5.88223
SlogP: 2.09634
Reactive groups: 0
Topological Properties
Globularity: 0.082249
Sterimol/B1: 2.401
Sterimol/B2: 3.37853
Sterimol/B3: 5.33124
Sterimol/B4: 12.3655
Sterimol/L: 19.7005
Surface and Volume Properties
Accessible surface: 794.344
Positive charged surface: 495.331
Negative charged surface: 288.746
Volume: 440.375
Hydrophobic surface: 538.882
Hydrophilic surface: 255.462
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs03927056
SIAL-ZINC05273597