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CHEMDIV-ZINC06807136

 MMsINC code: MMs01034614
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NC(CCc1ccccc1)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C25H26N4O/c1-19(15-16-21-11-5-3-6-12-21)26-24(30)23-20(2)27-29(22-13-7-4-8-14-22)25(23)28-17-9-10-18-28/h3-14,17-19H,15-16H2,1-2H3,(H,26,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -4.82901  SlogP: 4.72249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953521  Sterimol/B1: 2.32807  Sterimol/B2: 2.34555  Sterimol/B3: 6.64437
  Sterimol/B4: 8.31553  Sterimol/L: 19.1764 
 
 Surface and Volume Properties
  Accessible surface: 687.016  Positive charged surface: 387.712  Negative charged surface: 299.304  Volume: 408
  Hydrophobic surface: 607.091  Hydrophilic surface: 79.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.