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PUBCHEM-ZINC01873884

 MMsINC code: MMs02828716
Type: Neutral
Formula: C19H24N2O
SMILES:   Oc1cc2c3c(n(c2cc1CN(CC)CC)CC)cccc3
InChI:   InChI=1/C19H24N2O/c1-4-20(5-2)13-14-11-18-16(12-19(14)22)15-9-7-8-10-17(15)21(18)6-3/h7-12,22H,4-6,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.9066  SlogP: 4.8946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922289  Sterimol/B1: 2.52902  Sterimol/B2: 3.47358  Sterimol/B3: 4.14222
  Sterimol/B4: 7.85372  Sterimol/L: 16.0531 
 
 Surface and Volume Properties
  Accessible surface: 558.343  Positive charged surface: 360.291  Negative charged surface: 186.15  Volume: 316
  Hydrophobic surface: 454.27  Hydrophilic surface: 104.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02828717
PUBCHEM-ZINC01873884