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PUBCHEM-ZINC02006648

 MMsINC code: MMs02846634
Type: Neutral
Formula: C18H22N2O
SMILES:   O(C)c1ccc2c(n(c3c2cccc3)CCN(C)C)c1C
InChI:   InChI=1/C18H22N2O/c1-13-17(21-4)10-9-15-14-7-5-6-8-16(14)20(18(13)15)12-11-19(2)3/h5-10H,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.52421  SlogP: 3.93952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827921  Sterimol/B1: 2.45783  Sterimol/B2: 3.45157  Sterimol/B3: 4.0637
  Sterimol/B4: 9.52382  Sterimol/L: 13.1398 
 
 Surface and Volume Properties
  Accessible surface: 524.585  Positive charged surface: 379.833  Negative charged surface: 133.302  Volume: 299.5
  Hydrophobic surface: 517.889  Hydrophilic surface: 6.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02846635
PUBCHEM-ZINC02006648