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ASINEX-ZINC00759415

 MMsINC code: MMs00157580
Type: Neutral
Formula: C23H23FN6O2
SMILES:   Fc1ccc(N2CCN(CC2)c2nc3N(C)C(=O)NC(=O)c3n2Cc2ccccc2)cc1
InChI:   InChI=1/C23H23FN6O2/c1-27-20-19(21(31)26-23(27)32)30(15-16-5-3-2-4-6-16)22(25-20)29-13-11-28(12-14-29)18-9-7-17(24)8-10-18/h2-10H,11-15H2,1H3,(H,26,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.475 g/mol  logS: -5.25694  SlogP: 2.9631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086585  Sterimol/B1: 2.25088  Sterimol/B2: 2.53724  Sterimol/B3: 5.31915
  Sterimol/B4: 10.6546  Sterimol/L: 17.8412 
 
 Surface and Volume Properties
  Accessible surface: 671.329  Positive charged surface: 433.557  Negative charged surface: 237.773  Volume: 396.5
  Hydrophobic surface: 520.195  Hydrophilic surface: 151.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.