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MAYBRIDGE-ZINC04307395

 MMsINC code: MMs02165051
Type: Neutral
Formula: C23H25Cl2N3+2
SMILES:   Clc1ccc(cc1)C[NH+]1CCC[NH+](Cc2ccc(Cl)cc2)C1c1cccnc1
InChI:   InChI=1/C23H23Cl2N3/c24-21-8-4-18(5-9-21)16-27-13-2-14-28(17-19-6-10-22(25)11-7-19)23(27)20-3-1-12-26-15-20/h1,3-12,15,23H,2,13-14,16-17H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.38 g/mol  logS: -5.08302  SlogP: 3.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186711  Sterimol/B1: 3.16876  Sterimol/B2: 4.51903  Sterimol/B3: 4.80613
  Sterimol/B4: 8.7242  Sterimol/L: 17.9174 
 
 Surface and Volume Properties
  Accessible surface: 658.459  Positive charged surface: 372.861  Negative charged surface: 285.597  Volume: 403.875
  Hydrophobic surface: 614.157  Hydrophilic surface: 44.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02165052
MAYBRIDGE-ZINC04307395