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MAYBRIDGE-ZINC04336815

 MMsINC code: MMs02168935
Type: Ionized
Formula: C21H25ClN3O+
SMILES:   Clc1ccc(OCCC[NH+]2CCN(CC2)c2c3c([nH]cc3)ccc2)cc1
InChI:   InChI=1/C21H24ClN3O/c22-17-5-7-18(8-6-17)26-16-2-11-24-12-14-25(15-13-24)21-4-1-3-20-19(21)9-10-23-20/h1,3-10,23H,2,11-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.904 g/mol  logS: -4.40531  SlogP: 2.9953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411701  Sterimol/B1: 3.02316  Sterimol/B2: 3.6037  Sterimol/B3: 4.01548
  Sterimol/B4: 6.79327  Sterimol/L: 21.9872 
 
 Surface and Volume Properties
  Accessible surface: 667.941  Positive charged surface: 419.108  Negative charged surface: 244.694  Volume: 367.5
  Hydrophobic surface: 576.161  Hydrophilic surface: 91.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02168934
MAYBRIDGE-ZINC04336815