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CHEMDIV-ZINC06737414

 MMsINC code: MMs01005643
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C25H26N4O2/c1-17-6-4-7-21(18(17)2)28-24(30)14-13-23-27-22-8-5-15-26-25(22)29(23)16-19-9-11-20(31-3)12-10-19/h4-12,15H,13-14,16H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.87538  SlogP: 4.94271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645244  Sterimol/B1: 2.99551  Sterimol/B2: 5.2875  Sterimol/B3: 6.14442
  Sterimol/B4: 7.47718  Sterimol/L: 18.4509 
 
 Surface and Volume Properties
  Accessible surface: 724.845  Positive charged surface: 488.537  Negative charged surface: 236.307  Volume: 412.75
  Hydrophobic surface: 646.007  Hydrophilic surface: 78.838
 
 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.