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CHEMBLOCK-ZINC01431453

 MMsINC code: MMs00523951
Type: Neutral
Formula: C25H24N2O3
SMILES:   O=C1N(C(Nc2c1cccc2)c1ccc(cc1)C(OC)=O)c1ccccc1C(C)C
InChI:   InChI=1/C25H24N2O3/c1-16(2)19-8-5-7-11-22(19)27-23(17-12-14-18(15-13-17)25(29)30-3)26-21-10-6-4-9-20(21)24(27)28/h4-16,23,26H,1-3H3/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.41545  SlogP: 5.4632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169192  Sterimol/B1: 4.11769  Sterimol/B2: 4.83163  Sterimol/B3: 5.90237
  Sterimol/B4: 7.68592  Sterimol/L: 16.0128 
 
 Surface and Volume Properties
  Accessible surface: 658.438  Positive charged surface: 403.544  Negative charged surface: 254.894  Volume: 394.125
  Hydrophobic surface: 542.178  Hydrophilic surface: 116.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.