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COMGENEX-ZINC06675917

 MMsINC code: MMs01178271
Type: Tautomer
Formula: C21H21N3O3
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1[nH]ccn1)CCc1ccccc1)C
InChI:   InChI=1/C21H21N3O3/c1-27-21(26)18-10-6-5-9-17(18)20(25)24(15-19-22-12-13-23-19)14-11-16-7-3-2-4-8-16/h2-10,12-13H,11,14-15H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=88.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.84006  SlogP: 3.34777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219026  Sterimol/B1: 2.39109  Sterimol/B2: 3.91179  Sterimol/B3: 7.20231
  Sterimol/B4: 7.24856  Sterimol/L: 15.7087 
 
 Surface and Volume Properties
  Accessible surface: 621.832  Positive charged surface: 409.997  Negative charged surface: 211.835  Volume: 354.25
  Hydrophobic surface: 527.425  Hydrophilic surface: 94.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01178270
COMGENEX-ZINC06675917