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CHEMDIV-ZINC04900965

 MMsINC code: MMs00962070
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C25H26N4O2/c1-3-18-6-4-7-20(16-18)27-24(30)14-13-23-28-22-8-5-15-26-25(22)29(23)17-19-9-11-21(31-2)12-10-19/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.23013  SlogP: 4.88824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519583  Sterimol/B1: 2.66729  Sterimol/B2: 5.61668  Sterimol/B3: 6.52942
  Sterimol/B4: 6.57408  Sterimol/L: 20.022 
 
 Surface and Volume Properties
  Accessible surface: 743.837  Positive charged surface: 512.285  Negative charged surface: 231.552  Volume: 415.875
  Hydrophobic surface: 633.14  Hydrophilic surface: 110.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.