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ASINEX-ZINC04436372

 MMsINC code: MMs00335999
Type: Ionized
Formula: C16H20ClN2O+
SMILES:   Clc1nc2c(cc1C[NH2+]C1CCCC1)cc(OC)cc2
InChI:   InChI=1/C16H19ClN2O/c1-20-14-6-7-15-11(9-14)8-12(16(17)19-15)10-18-13-4-2-3-5-13/h6-9,13,18H,2-5,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.802 g/mol  logS: -3.74138  SlogP: 3.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391873  Sterimol/B1: 2.44055  Sterimol/B2: 3.04596  Sterimol/B3: 3.74537
  Sterimol/B4: 6.95768  Sterimol/L: 16.8604 
 
 Surface and Volume Properties
  Accessible surface: 546.048  Positive charged surface: 370.336  Negative charged surface: 170.05  Volume: 288.375
  Hydrophobic surface: 488.499  Hydrophilic surface: 57.549
 
 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:


MMs00335998
ASINEX-ZINC04436372