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CHEMBRIDGE-ZINC02498738

 MMsINC code: MMs00711814
Type: Neutral
Formula: C16H28N2
SMILES:   N(CCc1ccccc1)(CCN(CC)CC)CC
InChI:   InChI=1/C16H28N2/c1-4-17(5-2)14-15-18(6-3)13-12-16-10-8-7-9-11-16/h7-11H,4-6,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.19732  SlogP: 2.89277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676421  Sterimol/B1: 2.38318  Sterimol/B2: 3.07505  Sterimol/B3: 3.64592
  Sterimol/B4: 9.01331  Sterimol/L: 15.9964 
 
 Surface and Volume Properties
  Accessible surface: 560.555  Positive charged surface: 403.435  Negative charged surface: 157.12  Volume: 292.375
  Hydrophobic surface: 492.839  Hydrophilic surface: 67.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00711815
CHEMBRIDGE-ZINC02498738