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CHEMDIV-ZINC04901042

 MMsINC code: MMs00962085
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1ccccc1CC
InChI:   InChI=1/C25H26N4O2/c1-3-19-7-4-5-8-21(19)28-24(30)15-14-23-27-22-9-6-16-26-25(22)29(23)17-18-10-12-20(31-2)13-11-18/h4-13,16H,3,14-15,17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.91668  SlogP: 4.88824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433546  Sterimol/B1: 2.35057  Sterimol/B2: 5.24158  Sterimol/B3: 5.60812
  Sterimol/B4: 7.71553  Sterimol/L: 18.1635 
 
 Surface and Volume Properties
  Accessible surface: 730.41  Positive charged surface: 495.88  Negative charged surface: 234.53  Volume: 412.375
  Hydrophobic surface: 632.39  Hydrophilic surface: 98.02
 
 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.