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IBS-ZINC02096964

 MMsINC code: MMs01783815
Type: Ionized
Formula: C21H32N3O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C\C=C\C(=O)N(CCC)CCC)=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/p+1/b9-6+/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=27.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -2.71927  SlogP: 1.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999024  Sterimol/B1: 3.08539  Sterimol/B2: 3.68268  Sterimol/B3: 4.80894
  Sterimol/B4: 8.33151  Sterimol/L: 16.0951 
 
 Surface and Volume Properties
  Accessible surface: 667.861  Positive charged surface: 495.245  Negative charged surface: 172.616  Volume: 379.25
  Hydrophobic surface: 530.655  Hydrophilic surface: 137.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01783814
IBS-ZINC02096964