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ENAMINE-ZINC03371960

 MMsINC code: MMs01402399
Type: Neutral
Formula: C25H26N4O2
SMILES:   OC(CNc1nc2c(n1CC(=O)NC(c1ccccc1)c1ccccc1)cccc2)C
InChI:   InChI=1/C25H26N4O2/c1-18(30)16-26-25-27-21-14-8-9-15-22(21)29(25)17-23(31)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,18,24,30H,16-17H2,1H3,(H,26,27)(H,28,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.92983  SlogP: 4.0967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110096  Sterimol/B1: 2.56713  Sterimol/B2: 4.10033  Sterimol/B3: 4.8685
  Sterimol/B4: 11.1443  Sterimol/L: 15.142 
 
 Surface and Volume Properties
  Accessible surface: 735.554  Positive charged surface: 447.778  Negative charged surface: 287.776  Volume: 414.5
  Hydrophobic surface: 611.307  Hydrophilic surface: 124.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.