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CHEMDIV-ZINC04760927
MMsINC code: MMs00948356
Type:
Neutral
Formula:
C
2
7
H
3
4
N
4
O
2
SMILES:
O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCCN1CC(CC(C1)C)C
InChI:
InChI=1/C27H34N4O2/c1-19-15-20(2)18-31(17-19)14-8-13-28-27(32)23-16-29-26(22-10-5-4-9-21(22)23)30-24-11-6-7-12-25(24)33-3/h4-7,9-12,16,19-20H,8,13-15,17-18H2,1-3H3,(H,28,32)(H,29,30)/t19-,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=129.897 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 446.595 g/mol
logS: -5.39006
SlogP: 5.0848
Reactive groups: 0
Topological Properties
Globularity: 0.0225575
Sterimol/B1: 3.36949
Sterimol/B2: 3.61433
Sterimol/B3: 3.84435
Sterimol/B4: 10.1456
Sterimol/L: 22.2542
Surface and Volume Properties
Accessible surface: 791.312
Positive charged surface: 579.92
Negative charged surface: 200.576
Volume: 455
Hydrophobic surface: 696.214
Hydrophilic surface: 95.098
Pharmacophoric Properties
Hydrogen bond donors: 2
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: 1
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Ions/Tautomers related molecules
MMs00948357
CHEMDIV-ZINC04760927