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PUBCHEM-ZINC01853343

 MMsINC code: MMs02826962
Type: Neutral
Formula: C14H22N2O
SMILES:   O=C(NC(CCCN(C)C)c1ccccc1)C
InChI:   InChI=1/C14H22N2O/c1-12(17)15-14(10-7-11-16(2)3)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,15,17)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.8398  SlogP: 2.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12689  Sterimol/B1: 2.166  Sterimol/B2: 3.61447  Sterimol/B3: 3.81245
  Sterimol/B4: 7.93535  Sterimol/L: 14.4662 
 
 Surface and Volume Properties
  Accessible surface: 512.665  Positive charged surface: 379.834  Negative charged surface: 132.832  Volume: 261.125
  Hydrophobic surface: 468.147  Hydrophilic surface: 44.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02826963
PUBCHEM-ZINC01853343