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ASINEX-ZINC00053060

 MMsINC code: MMs00065706
Type: Neutral
Formula: C16H22N2O3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(OCCN(C)C)=O)cc1
InChI:   InChI=1/C16H22N2O3/c1-11-15(16(19)21-9-8-17(2)3)13-10-12(20-5)6-7-14(13)18(11)4/h6-7,10H,8-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.21218  SlogP: 2.57292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080984  Sterimol/B1: 2.7598  Sterimol/B2: 3.75896  Sterimol/B3: 4.48023
  Sterimol/B4: 8.6029  Sterimol/L: 14.9967 
 
 Surface and Volume Properties
  Accessible surface: 571.524  Positive charged surface: 442.27  Negative charged surface: 123.718  Volume: 296.125
  Hydrophobic surface: 523.397  Hydrophilic surface: 48.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00065707
ASINEX-ZINC00053060