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IBS-ZINC02157122

 MMsINC code: MMs01796975
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C\C=C\C(=O)N3CCCCCC3)C2)=CC=C1
InChI:   InChI=1/C21H29N3O2/c25-20(23-11-3-1-2-4-12-23)9-6-10-22-14-17-13-18(16-22)19-7-5-8-21(26)24(19)15-17/h5-9,17-18H,1-4,10-16H2/b9-6+/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=72.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -2.64162  SlogP: 2.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15644  Sterimol/B1: 2.49892  Sterimol/B2: 2.94708  Sterimol/B3: 5.43977
  Sterimol/B4: 7.79628  Sterimol/L: 14.8307 
 
 Surface and Volume Properties
  Accessible surface: 596.08  Positive charged surface: 448.513  Negative charged surface: 147.567  Volume: 355.125
  Hydrophobic surface: 519.677  Hydrophilic surface: 76.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01796976
IBS-ZINC02157122