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CHEMDIV-ZINC06737101

 MMsINC code: MMs01005227
Type: Ionized
Formula: C21H25ClN3O+
SMILES:   Clc1cc(N2CC[NH+](CC2)CC(O)c2cc3[nH]ccc3cc2)c(cc1)C
InChI:   InChI=1/C21H24ClN3O/c1-15-2-5-18(22)13-20(15)25-10-8-24(9-11-25)14-21(26)17-4-3-16-6-7-23-19(16)12-17/h2-7,12-13,21,23,26H,8-11,14H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.904 g/mol  logS: -4.08465  SlogP: 2.66372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393313  Sterimol/B1: 2.19472  Sterimol/B2: 2.60163  Sterimol/B3: 4.29828
  Sterimol/B4: 6.65837  Sterimol/L: 20.1337 
 
 Surface and Volume Properties
  Accessible surface: 641.426  Positive charged surface: 392.245  Negative charged surface: 243.403  Volume: 367.125
  Hydrophobic surface: 528.821  Hydrophilic surface: 112.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01005226
CHEMDIV-ZINC06737101