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PUBCHEM-ZINC06580648

 MMsINC code: MMs03807188
Type: Neutral
Formula: C20H28N2O2
SMILES:   OC1CCN(CC2CC2)C(=O)N(CC2CC2)C1Cc1ccccc1
InChI:   InChI=1/C20H28N2O2/c23-19-10-11-21(13-16-6-7-16)20(24)22(14-17-8-9-17)18(19)12-15-4-2-1-3-5-15/h1-5,16-19,23H,6-14H2/t18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -2.62721  SlogP: 2.90627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117992  Sterimol/B1: 3.04583  Sterimol/B2: 3.56349  Sterimol/B3: 3.86461
  Sterimol/B4: 8.63952  Sterimol/L: 15.0991 
 
 Surface and Volume Properties
  Accessible surface: 586.18  Positive charged surface: 406.21  Negative charged surface: 179.97  Volume: 343.75
  Hydrophobic surface: 450.881  Hydrophilic surface: 135.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.