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CHEMBRIDGE-ZINC03683589

 MMsINC code: MMs00754380
Type: Neutral
Formula: C16H26N2O
SMILES:   OCCN1CCN(CC1)C(CCc1ccccc1)C
InChI:   InChI=1/C16H26N2O/c1-15(7-8-16-5-3-2-4-6-16)18-11-9-17(10-12-18)13-14-19/h2-6,15,19H,7-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -1.69097  SlogP: 1.61757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737667  Sterimol/B1: 2.25515  Sterimol/B2: 2.4046  Sterimol/B3: 4.39159
  Sterimol/B4: 7.14677  Sterimol/L: 16.7029 
 
 Surface and Volume Properties
  Accessible surface: 531.365  Positive charged surface: 403.29  Negative charged surface: 128.075  Volume: 287.75
  Hydrophobic surface: 460.474  Hydrophilic surface: 70.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00754381
CHEMBRIDGE-ZINC03683589