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IBS-ZINC06672321

 MMsINC code: MMs01966019
Type: Neutral
Formula: C25H29Cl2N2+
SMILES:   Clc1ccccc1CC(CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccc(Cl)cc1
InChI:   InChI=1/C25H28Cl2N2/c1-29(2)24-13-7-19(8-14-24)18-28-16-15-21(20-9-11-23(26)12-10-20)17-22-5-3-4-6-25(22)27/h3-14,21,28H,15-18H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.427 g/mol  logS: -6.23205  SlogP: 5.80577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070093  Sterimol/B1: 3.46604  Sterimol/B2: 4.052  Sterimol/B3: 5.84891
  Sterimol/B4: 9.70873  Sterimol/L: 18.1838 
 
 Surface and Volume Properties
  Accessible surface: 756.912  Positive charged surface: 464.898  Negative charged surface: 292.014  Volume: 433.875
  Hydrophobic surface: 727.592  Hydrophilic surface: 29.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01966020
IBS-ZINC06672321