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COMGENEX-ZINC06690654

 MMsINC code: MMs01186130
Type: Ionized
Formula: C20H24N3O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)C1N(CCC1)C(=O)CCC
InChI:   InChI=1/C20H25N3O3/c1-2-4-18(24)22-10-3-5-17(22)19-21-15-11-14(20(25)26)8-9-16(15)23(19)12-13-6-7-13/h8-9,11,13,17H,2-7,10,12H2,1H3,(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -3.70584  SlogP: 2.6353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277788  Sterimol/B1: 2.51278  Sterimol/B2: 5.24315  Sterimol/B3: 7.53437
  Sterimol/B4: 7.95918  Sterimol/L: 14.9824 
 
 Surface and Volume Properties
  Accessible surface: 628.494  Positive charged surface: 402.844  Negative charged surface: 225.65  Volume: 350
  Hydrophobic surface: 444.871  Hydrophilic surface: 183.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01186129
COMGENEX-ZINC06690654