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CHEMDIV-ZINC06737095

 MMsINC code: MMs01005217
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC(CN(Cc1ccccc1)C)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C20H24N2O2/c1-15(23)22-11-10-17-12-18(8-9-19(17)22)20(24)14-21(2)13-16-6-4-3-5-7-16/h3-9,12,20,24H,10-11,13-14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.10902  SlogP: 3.12287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305106  Sterimol/B1: 2.72958  Sterimol/B2: 3.10463  Sterimol/B3: 4.32223
  Sterimol/B4: 5.13584  Sterimol/L: 19.4974 
 
 Surface and Volume Properties
  Accessible surface: 601.969  Positive charged surface: 399.964  Negative charged surface: 202.005  Volume: 333.875
  Hydrophobic surface: 525.021  Hydrophilic surface: 76.948
 
 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


MMs01005218
CHEMDIV-ZINC06737095