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ASINEX-ZINC00855588

 MMsINC code: MMs00194838
Type: Neutral
Formula: C25H22N2O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O2/c1-17-9-11-20(12-10-17)23(27-22(28)16-18-6-3-2-4-7-18)21-14-13-19-8-5-15-26-24(19)25(21)29/h2-15,23,29H,16H2,1H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.82879  SlogP: 4.79259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1171  Sterimol/B1: 1.969  Sterimol/B2: 3.95202  Sterimol/B3: 4.30149
  Sterimol/B4: 10.5412  Sterimol/L: 18.1066 
 
 Surface and Volume Properties
  Accessible surface: 678.107  Positive charged surface: 414.188  Negative charged surface: 258.153  Volume: 382.125
  Hydrophobic surface: 600.319  Hydrophilic surface: 77.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.