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ASINEX-ZINC00053060

 MMsINC code: MMs00065707
Type: Ionized
Formula: C16H23N2O3+
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(OCC[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -2.18779  SlogP: 1.15582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891209  Sterimol/B1: 2.95742  Sterimol/B2: 3.38954  Sterimol/B3: 4.84324
  Sterimol/B4: 7.85126  Sterimol/L: 15.3534 
 
 Surface and Volume Properties
  Accessible surface: 558.216  Positive charged surface: 447.062  Negative charged surface: 105.619  Volume: 300.75
  Hydrophobic surface: 470.04  Hydrophilic surface: 88.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00065706
ASINEX-ZINC00053060