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PUBCHEM-ZINC04156667

 MMsINC code: MMs03094486
Type: Neutral
Formula: C25H23N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCc1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H23N3O3/c1-17-6-5-11-28-21(15-27-25(17)28)20(19-9-10-22-23(12-19)31-16-30-22)13-24(29)26-14-18-7-3-2-4-8-18/h2-12,15,20H,13-14,16H2,1H3,(H,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -4.24057  SlogP: 4.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962384  Sterimol/B1: 2.44195  Sterimol/B2: 3.2485  Sterimol/B3: 5.54376
  Sterimol/B4: 11.0561  Sterimol/L: 18.6983 
 
 Surface and Volume Properties
  Accessible surface: 707.333  Positive charged surface: 450.116  Negative charged surface: 257.217  Volume: 398.125
  Hydrophobic surface: 598.937  Hydrophilic surface: 108.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.