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ASINEX-ZINC00075131

 MMsINC code: MMs00069902
Type: Ionized
Formula: C18H23N2O3+
SMILES:   Oc1c2ncccc2c(cc1)C[NH+]1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C18H22N2O3/c1-2-23-18(22)14-5-4-10-20(12-14)11-13-7-8-16(21)17-15(13)6-3-9-19-17/h3,6-9,14,21H,2,4-5,10-12H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -2.50277  SlogP: 1.5648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780189  Sterimol/B1: 2.97457  Sterimol/B2: 4.27424  Sterimol/B3: 4.39459
  Sterimol/B4: 5.53764  Sterimol/L: 17.3172 
 
 Surface and Volume Properties
  Accessible surface: 579.137  Positive charged surface: 419.522  Negative charged surface: 155.766  Volume: 313.625
  Hydrophobic surface: 453.458  Hydrophilic surface: 125.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00069901
ASINEX-ZINC00075131