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CHEMDIV-ZINC04901103

 MMsINC code: MMs00962105
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C25H26N4O2/c1-17-13-18(2)15-20(14-17)27-24(30)11-10-23-28-22-5-4-12-26-25(22)29(23)16-19-6-8-21(31-3)9-7-19/h4-9,12-15H,10-11,16H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.18883  SlogP: 4.94271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766424  Sterimol/B1: 2.45742  Sterimol/B2: 6.20003  Sterimol/B3: 6.93518
  Sterimol/B4: 6.97846  Sterimol/L: 18.5662 
 
 Surface and Volume Properties
  Accessible surface: 740.348  Positive charged surface: 503.89  Negative charged surface: 236.458  Volume: 412.875
  Hydrophobic surface: 653.358  Hydrophilic surface: 86.99
 
 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.