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PUBCHEM-ZINC03628569

 MMsINC code: MMs03026706
Type: Neutral
Formula: C20H24N2O2
SMILES:   Oc1cc(N(C(=O)CC)C2CCN(C2)Cc2ccccc2)ccc1
InChI:   InChI=1/C20H24N2O2/c1-2-20(24)22(17-9-6-10-19(23)13-17)18-11-12-21(15-18)14-16-7-4-3-5-8-16/h3-10,13,18,23H,2,11-12,14-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.34456  SlogP: 3.6761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719322  Sterimol/B1: 2.55102  Sterimol/B2: 3.7012  Sterimol/B3: 3.76305
  Sterimol/B4: 9.74001  Sterimol/L: 15.8601 
 
 Surface and Volume Properties
  Accessible surface: 583.953  Positive charged surface: 383.088  Negative charged surface: 200.865  Volume: 326.75
  Hydrophobic surface: 481.467  Hydrophilic surface: 102.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03026707
PUBCHEM-ZINC03628569