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ENAMINE-ZINC06084020

 MMsINC code: MMs01653930
Type: Neutral
Formula: C26H26N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C26H26N2O2/c29-25(21-13-5-2-6-14-21)28-24(18-19-10-3-1-4-11-19)26(30)27-23-17-9-15-20-12-7-8-16-22(20)23/h1-8,10-14,16,23-24H,9,15,17-18H2,(H,27,30)(H,28,29)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.20171  SlogP: 4.31694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925294  Sterimol/B1: 2.44954  Sterimol/B2: 3.30667  Sterimol/B3: 4.64039
  Sterimol/B4: 8.99309  Sterimol/L: 16.8093 
 
 Surface and Volume Properties
  Accessible surface: 677.672  Positive charged surface: 406.829  Negative charged surface: 270.843  Volume: 401.625
  Hydrophobic surface: 632.904  Hydrophilic surface: 44.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.