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ASINEX-ZINC00478523

 MMsINC code: MMs00136800
Type: Neutral
Formula: C16H22N2O3
SMILES:   Oc1ccc2n(C)c(C)c(c2c1CN(C)C)C(OCC)=O
InChI:   InChI=1/C16H22N2O3/c1-6-21-16(20)14-10(2)18(5)12-7-8-13(19)11(15(12)14)9-17(3)4/h7-8,19H,6,9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.10062  SlogP: 3.05622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109151  Sterimol/B1: 2.63266  Sterimol/B2: 2.69717  Sterimol/B3: 4.63289
  Sterimol/B4: 8.34764  Sterimol/L: 12.5946 
 
 Surface and Volume Properties
  Accessible surface: 518.989  Positive charged surface: 381.828  Negative charged surface: 132.33  Volume: 293.5
  Hydrophobic surface: 421.677  Hydrophilic surface: 97.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00136801
ASINEX-ZINC00478523