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PUBCHEM-ZINC03615975

 MMsINC code: MMs03023084
Type: Neutral
Formula: C14H22N2O
SMILES:   O=C(NC(C)c1ccccc1)C(NCCC)C
InChI:   InChI=1/C14H22N2O/c1-4-10-15-12(3)14(17)16-11(2)13-8-6-5-7-9-13/h5-9,11-12,15H,4,10H2,1-3H3,(H,16,17)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -2.48135  SlogP: 2.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908124  Sterimol/B1: 2.9345  Sterimol/B2: 2.95497  Sterimol/B3: 4.61884
  Sterimol/B4: 5.1869  Sterimol/L: 16.4803 
 
 Surface and Volume Properties
  Accessible surface: 512.602  Positive charged surface: 337.971  Negative charged surface: 174.631  Volume: 257.875
  Hydrophobic surface: 403.007  Hydrophilic surface: 109.595
 
 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


MMs03023085
PUBCHEM-ZINC03615975