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IBS-ZINC02096964

 MMsINC code: MMs01783814
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C\C=C\C(=O)N(CCC)CCC)C2)=CC=C1
InChI:   InChI=1/C21H31N3O2/c1-3-10-23(11-4-2)20(25)9-6-12-22-14-17-13-18(16-22)19-7-5-8-21(26)24(19)15-17/h5-9,17-18H,3-4,10-16H2,1-2H3/b9-6+/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=53.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -2.74366  SlogP: 2.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104016  Sterimol/B1: 3.37627  Sterimol/B2: 3.87665  Sterimol/B3: 4.62602
  Sterimol/B4: 7.97087  Sterimol/L: 16.1807 
 
 Surface and Volume Properties
  Accessible surface: 654.68  Positive charged surface: 476.092  Negative charged surface: 178.587  Volume: 372.75
  Hydrophobic surface: 529.114  Hydrophilic surface: 125.566
 
 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


MMs01783815
IBS-ZINC02096964