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ASINEX-ZINC00176350

 MMsINC code: MMs00084985
Type: Neutral
Formula: C15H22N2O2
SMILES:   O1C(CN(CC1C)CCC(=O)Nc1ccccc1)C
InChI:   InChI=1/C15H22N2O2/c1-12-10-17(11-13(2)19-12)9-8-15(18)16-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,16,18)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.31268  SlogP: 2.1244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033192  Sterimol/B1: 2.29953  Sterimol/B2: 3.05643  Sterimol/B3: 3.30439
  Sterimol/B4: 6.16883  Sterimol/L: 17.1036 
 
 Surface and Volume Properties
  Accessible surface: 524.499  Positive charged surface: 371.067  Negative charged surface: 153.432  Volume: 270
  Hydrophobic surface: 427.837  Hydrophilic surface: 96.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00084986
ASINEX-ZINC00176350