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ENAMINE-ZINC06552551

 MMsINC code: MMs01672369
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C(C)c1cc(NC(=O)Cn2c3c(nc2NCc2ccccc2)cccc3)ccc1
InChI:   InChI=1/C24H22N4O2/c1-17(29)19-10-7-11-20(14-19)26-23(30)16-28-22-13-6-5-12-21(22)27-24(28)25-15-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3,(H,25,27)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -6.17339  SlogP: 5.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180166  Sterimol/B1: 2.42316  Sterimol/B2: 6.41684  Sterimol/B3: 6.65771
  Sterimol/B4: 9.37674  Sterimol/L: 13.99 
 
 Surface and Volume Properties
  Accessible surface: 709.375  Positive charged surface: 415.991  Negative charged surface: 293.384  Volume: 388.75
  Hydrophobic surface: 596.866  Hydrophilic surface: 112.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.