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ASINEX-ZINC00620042

 MMsINC code: MMs00141688
Type: Neutral
Formula: C17H24N2O2
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(C)C)C(C)C
InChI:   InChI=1/C17H24N2O2/c1-11(2)13-5-7-15(8-6-13)18-17(21)14-9-16(20)19(10-14)12(3)4/h5-8,11-12,14H,9-10H2,1-4H3,(H,18,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.59957  SlogP: 3.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534787  Sterimol/B1: 2.06806  Sterimol/B2: 2.51909  Sterimol/B3: 4.79846
  Sterimol/B4: 4.92667  Sterimol/L: 18.2203 
 
 Surface and Volume Properties
  Accessible surface: 564.31  Positive charged surface: 386.734  Negative charged surface: 177.575  Volume: 300.875
  Hydrophobic surface: 421.027  Hydrophilic surface: 143.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.