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CHEMDIV-ZINC04909640

 MMsINC code: MMs00964057
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCc2ccccc2)ccc1OC
InChI:   InChI=1/C25H23N3O3/c1-30-22-13-12-18(14-23(22)31-2)27-24-15-20(19-10-6-7-11-21(19)28-24)25(29)26-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.91979  SlogP: 5.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052313  Sterimol/B1: 2.81874  Sterimol/B2: 5.00907  Sterimol/B3: 6.2176
  Sterimol/B4: 7.78043  Sterimol/L: 18.9242 
 
 Surface and Volume Properties
  Accessible surface: 724.82  Positive charged surface: 479.369  Negative charged surface: 240.041  Volume: 400.5
  Hydrophobic surface: 633.996  Hydrophilic surface: 90.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.