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PUBCHEM-ZINC02017261

 MMsINC code: MMs02853080
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C)CCCN(C)C
InChI:   InChI=1/C18H24N2O/c1-13-8-9-16-15(12-13)14-6-4-7-17(21)18(14)20(16)11-5-10-19(2)3/h8-9,12H,4-7,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.86776  SlogP: 3.68679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691437  Sterimol/B1: 2.44414  Sterimol/B2: 3.2794  Sterimol/B3: 3.65299
  Sterimol/B4: 9.85051  Sterimol/L: 14.3496 
 
 Surface and Volume Properties
  Accessible surface: 555.691  Positive charged surface: 417.577  Negative charged surface: 132.486  Volume: 304
  Hydrophobic surface: 519.622  Hydrophilic surface: 36.069
 
 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


MMs02853081
PUBCHEM-ZINC02017261