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CHEMDIV-ZINC06796258

 MMsINC code: MMs01025322
Type: Neutral
Formula: C25H23N3O3
SMILES:   O1c2cccnc2N(CC(=O)NC2CCCc3c2cccc3)C(=O)C1c1ccccc1
InChI:   InChI=1/C25H23N3O3/c29-22(27-20-13-6-11-17-8-4-5-12-19(17)20)16-28-24-21(14-7-15-26-24)31-23(25(28)30)18-9-2-1-3-10-18/h1-5,7-10,12,14-15,20,23H,6,11,13,16H2,(H,27,29)/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.34255  SlogP: 3.93307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189931  Sterimol/B1: 2.54262  Sterimol/B2: 3.42998  Sterimol/B3: 7.60927
  Sterimol/B4: 7.81997  Sterimol/L: 14.3247 
 
 Surface and Volume Properties
  Accessible surface: 641.683  Positive charged surface: 408.624  Negative charged surface: 233.059  Volume: 392.125
  Hydrophobic surface: 559.444  Hydrophilic surface: 82.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.