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CHEMBLOCK-ZINC00095205

 MMsINC code: MMs00497137
Type: Ionized
Formula: C17H20ClN2O+
SMILES:   Clc1cc(ccc1O)CNCC1[NH2+]CCc2c1cccc2
InChI:   InChI=1/C17H19ClN2O/c18-15-9-12(5-6-17(15)21)10-19-11-16-14-4-2-1-3-13(14)7-8-20-16/h1-6,9,16,19-21H,7-8,10-11H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.813 g/mol  logS: -3.19204  SlogP: 2.35787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462541  Sterimol/B1: 3.14076  Sterimol/B2: 3.58309  Sterimol/B3: 3.7449
  Sterimol/B4: 5.55121  Sterimol/L: 17.0382 
 
 Surface and Volume Properties
  Accessible surface: 554.71  Positive charged surface: 343.207  Negative charged surface: 211.503  Volume: 297.75
  Hydrophobic surface: 467.636  Hydrophilic surface: 87.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs00497136
CHEMBLOCK-ZINC00095205