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CHEMDIV-ZINC04730036

 MMsINC code: MMs00945003
Type: Neutral
Formula: C25H24N2O3
SMILES:   Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C25H24N2O3/c1-16-7-9-17(10-8-16)21-15-22(20-5-3-4-6-23(20)28)27-24(26-21)18-11-13-19(14-12-18)25(29)30-2/h3-14,22,24,27-28H,15H2,1-2H3/t22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.49249  SlogP: 4.90072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064368  Sterimol/B1: 2.35966  Sterimol/B2: 3.0016  Sterimol/B3: 4.53611
  Sterimol/B4: 13.2615  Sterimol/L: 17.2682 
 
 Surface and Volume Properties
  Accessible surface: 704.309  Positive charged surface: 435.33  Negative charged surface: 268.979  Volume: 394.875
  Hydrophobic surface: 606.29  Hydrophilic surface: 98.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.