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ENAMINE-ZINC02616052

 MMsINC code: MMs01252433
Type: Neutral
Formula: C15H24N2O
SMILES:   OC(CNCC1N(CCC1)CC)c1ccccc1
InChI:   InChI=1/C15H24N2O/c1-2-17-10-6-9-14(17)11-16-12-15(18)13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,2,6,9-12H2,1H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -1.70032  SlogP: 1.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776312  Sterimol/B1: 2.29789  Sterimol/B2: 3.65533  Sterimol/B3: 3.82649
  Sterimol/B4: 7.03747  Sterimol/L: 15.8042 
 
 Surface and Volume Properties
  Accessible surface: 514.12  Positive charged surface: 374.064  Negative charged surface: 140.056  Volume: 271.875
  Hydrophobic surface: 450.831  Hydrophilic surface: 63.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01252434
ENAMINE-ZINC02616052