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PUBCHEM-ZINC02003157

 MMsINC code: MMs02844765
Type: Neutral
Formula: C18H24N2O
SMILES:   OC(C(NCc1ccc(N(C)C)cc1)C)c1ccccc1
InChI:   InChI=1/C18H24N2O/c1-14(18(21)16-7-5-4-6-8-16)19-13-15-9-11-17(12-10-15)20(2)3/h4-12,14,18-19,21H,13H2,1-3H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.94536  SlogP: 3.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680257  Sterimol/B1: 1.99886  Sterimol/B2: 3.41496  Sterimol/B3: 3.85259
  Sterimol/B4: 9.00122  Sterimol/L: 14.7367 
 
 Surface and Volume Properties
  Accessible surface: 568.31  Positive charged surface: 394.719  Negative charged surface: 173.591  Volume: 306.375
  Hydrophobic surface: 505.103  Hydrophilic surface: 63.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02844766
PUBCHEM-ZINC02003157