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CHEMDIV-ZINC04911074

 MMsINC code: MMs00964637
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C26H25N3O2/c1-17-8-13-23(18(2)14-17)28-25-15-22(21-6-4-5-7-24(21)29-25)26(30)27-16-19-9-11-20(31-3)12-10-19/h4-15H,16H2,1-3H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.5038  SlogP: 5.80024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369396  Sterimol/B1: 3.03877  Sterimol/B2: 3.18997  Sterimol/B3: 4.1917
  Sterimol/B4: 10.425  Sterimol/L: 19.1444 
 
 Surface and Volume Properties
  Accessible surface: 731.744  Positive charged surface: 464.34  Negative charged surface: 261.844  Volume: 411
  Hydrophobic surface: 656.248  Hydrophilic surface: 75.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.