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PUBCHEM-ZINC03657170

 MMsINC code: MMs03035384
Type: Ionized
Formula: C18H23N2O+
SMILES:   O=C(NC(C)c1ccccc1)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C18H22N2O/c1-14(16-9-5-3-6-10-16)19-13-18(21)20-15(2)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,20,21)/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.395 g/mol  logS: -3.69588  SlogP: 2.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900078  Sterimol/B1: 2.17884  Sterimol/B2: 2.3907  Sterimol/B3: 5.94362
  Sterimol/B4: 6.27403  Sterimol/L: 17.672 
 
 Surface and Volume Properties
  Accessible surface: 587.552  Positive charged surface: 369.656  Negative charged surface: 217.896  Volume: 308.25
  Hydrophobic surface: 494.754  Hydrophilic surface: 92.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03035383
PUBCHEM-ZINC03657170