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FDA-ZINC00601229

 MMsINC code: MMs01725209
Type: Ionized
Formula: C22H25ClN3O+
SMILES:   Clc1ccc(cc1)CC1=NN(C2CCC[NH+](CC2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.915 g/mol  logS: -5.27677  SlogP: 2.80977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138433  Sterimol/B1: 2.89171  Sterimol/B2: 4.41656  Sterimol/B3: 5.17688
  Sterimol/B4: 9.29137  Sterimol/L: 15.445 
 
 Surface and Volume Properties
  Accessible surface: 636.464  Positive charged surface: 414.845  Negative charged surface: 221.619  Volume: 375.5
  Hydrophobic surface: 560.784  Hydrophilic surface: 75.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01725208
FDA-ZINC00601229