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COMGENEX-ZINC06872513

 MMsINC code: MMs01219425
Type: Ionized
Formula: C22H34N3O+
SMILES:   O=C(NCC[NH+]1CCCC1)CC(C(C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C22H33N3O/c1-4-17-8-7-9-18-20(15-24-22(17)18)19(16(2)3)14-21(26)23-10-13-25-11-5-6-12-25/h7-9,15-16,19,24H,4-6,10-14H2,1-3H3,(H,23,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.534 g/mol  logS: -4.41153  SlogP: 2.65487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998058  Sterimol/B1: 2.39569  Sterimol/B2: 3.52255  Sterimol/B3: 5.29597
  Sterimol/B4: 11.0616  Sterimol/L: 16.3693 
 
 Surface and Volume Properties
  Accessible surface: 672.274  Positive charged surface: 513.882  Negative charged surface: 157.822  Volume: 393.125
  Hydrophobic surface: 526.182  Hydrophilic surface: 146.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01219424
COMGENEX-ZINC06872513