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COMGENEX-ZINC06682868

 MMsINC code: MMs01181022
Type: Neutral
Formula: C28H26N2O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1nc2c(cc1)cccc2)CCCc1ccccc1
InChI:   InChI=1/C28H26N2O2/c31-28(24-13-15-27-23(19-24)16-18-32-27)30(17-6-9-21-7-2-1-3-8-21)20-25-14-12-22-10-4-5-11-26(22)29-25/h1-5,7-8,10-15,19H,6,9,16-18,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -6.19977  SlogP: 5.71124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109069  Sterimol/B1: 3.05502  Sterimol/B2: 3.7835  Sterimol/B3: 4.99676
  Sterimol/B4: 11.3536  Sterimol/L: 17.2238 
 
 Surface and Volume Properties
  Accessible surface: 707.766  Positive charged surface: 427.303  Negative charged surface: 275.154  Volume: 422.625
  Hydrophobic surface: 648.53  Hydrophilic surface: 59.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.