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CHEMDIV-ZINC06720131

 MMsINC code: MMs00999285
Type: Ionized
Formula: C23H26ClN4+
SMILES:   Clc1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCC[NH+]1CCCCC1
InChI:   InChI=1/C23H25ClN4/c24-19-11-9-18(10-12-19)22-17-28-21-8-3-2-7-20(21)25-23(28)27(22)16-6-15-26-13-4-1-5-14-26/h2-3,7-12,17H,1,4-6,13-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.942 g/mol  logS: -6.04631  SlogP: 3.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100392  Sterimol/B1: 2.47279  Sterimol/B2: 3.49993  Sterimol/B3: 4.05006
  Sterimol/B4: 11.4566  Sterimol/L: 16.9339 
 
 Surface and Volume Properties
  Accessible surface: 688.981  Positive charged surface: 438.255  Negative charged surface: 250.726  Volume: 393.375
  Hydrophobic surface: 630.951  Hydrophilic surface: 58.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00999283
CHEMDIV-ZINC06720131