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PUBCHEM-ZINC03616332

 MMsINC code: MMs03023195
Type: Neutral
Formula: C19H24N2O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C(NCCC)C
InChI:   InChI=1/C19H24N2O/c1-3-14-20-15(2)19(22)21-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18,20H,3,14H2,1-2H3,(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.92204  SlogP: 3.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119236  Sterimol/B1: 3.51181  Sterimol/B2: 4.17449  Sterimol/B3: 4.72085
  Sterimol/B4: 6.78057  Sterimol/L: 16.0533 
 
 Surface and Volume Properties
  Accessible surface: 587.492  Positive charged surface: 368.998  Negative charged surface: 218.494  Volume: 318.5
  Hydrophobic surface: 502.618  Hydrophilic surface: 84.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03023196
PUBCHEM-ZINC03616332