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COMGENEX-ZINC06682308

MMsINC code: MMs01180477

Type: Ionized
Formula: C17H16FN2O2+
SMILES:   Fc1cc2c([nH]cc2C[NH2+]Cc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C17H15FN2O2/c18-13-2-3-15-14(6-13)12(9-20-15)8-19-7-11-1-4-16-17(5-11)22-10-21-16/h1-6,9,19-20H,7-8,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.325 g/mol  logS: -3.40887  SlogP: 2.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918274  Sterimol/B1: 2.82455  Sterimol/B2: 3.42273  Sterimol/B3: 3.90976
  Sterimol/B4: 6.43604  Sterimol/L: 15.7045 
 
 Surface and Volume Properties
  Accessible surface: 539.496  Positive charged surface: 338.898  Negative charged surface: 196.283  Volume: 279.25
  Hydrophobic surface: 412.29  Hydrophilic surface: 127.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01180476
COMGENEX-ZINC06682308