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CHEMDIV-ZINC06737094

 MMsINC code: MMs01005215
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5717 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: 0.0538772  Sterimol/B1: 3.63492  Sterimol/B2: 3.8354  Sterimol/B3: 4.15273
  Sterimol/B4: 4.85823  Sterimol/L: 19.4175 
 
 Surface and Volume Properties
  Accessible surface: 597.847  Positive charged surface: 401.765  Negative charged surface: 196.082  Volume: 334.25
  Hydrophobic surface: 519.388  Hydrophilic surface: 78.459
 
 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


MMs01005216
CHEMDIV-ZINC06737094