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ASINEX-ZINC00755058

 MMsINC code: MMs00157159
Type: Neutral
Formula: C25H23NO3
SMILES:   O(C(=O)c1ccc(NC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1)CC
InChI:   InChI=1/C25H23NO3/c1-2-29-24(28)18-13-15-21(16-14-18)26-23(27)22-17-25(22,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,22H,2,17H2,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -5.74939  SlogP: 4.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539191  Sterimol/B1: 3.02116  Sterimol/B2: 4.4233  Sterimol/B3: 5.06967
  Sterimol/B4: 7.12044  Sterimol/L: 20.3774 
 
 Surface and Volume Properties
  Accessible surface: 687.911  Positive charged surface: 422.667  Negative charged surface: 265.245  Volume: 387.5
  Hydrophobic surface: 589.436  Hydrophilic surface: 98.475
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.