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ASINEX-ZINC00176352

 MMsINC code: MMs00084987
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8279 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: 0.0458647  Sterimol/B1: 1.98751  Sterimol/B2: 2.62319  Sterimol/B3: 4.49783
  Sterimol/B4: 6.1143  Sterimol/L: 16.2154 
 
 Surface and Volume Properties
  Accessible surface: 531.877  Positive charged surface: 375.098  Negative charged surface: 156.779  Volume: 271.125
  Hydrophobic surface: 434.082  Hydrophilic surface: 97.795
 
 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


MMs00084988
ASINEX-ZINC00176352