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ENAMINE-ZINC05442765

 MMsINC code: MMs01612720
Type: Neutral
Formula: C26H26N2O2
SMILES:   O=C(NC(CC(=O)NC1CCCc2c1cccc2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H26N2O2/c29-25(27-23-17-9-15-19-10-7-8-16-22(19)23)18-24(20-11-3-1-4-12-20)28-26(30)21-13-5-2-6-14-21/h1-8,10-14,16,23-24H,9,15,17-18H2,(H,27,29)(H,28,30)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.02216  SlogP: 4.93257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149105  Sterimol/B1: 2.54943  Sterimol/B2: 3.35807  Sterimol/B3: 5.56166
  Sterimol/B4: 11.2048  Sterimol/L: 15.2045 
 
 Surface and Volume Properties
  Accessible surface: 705.787  Positive charged surface: 420.718  Negative charged surface: 285.068  Volume: 405.125
  Hydrophobic surface: 651.599  Hydrophilic surface: 54.188
 
 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.