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IFLAB-ZINC04315256

 MMsINC code: MMs02039327
Type: Ionized
Formula: C21H24ClN4O+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cccc3)ccc1C
InChI:   InChI=1/C21H23ClN4O/c1-14-6-7-16(12-17(14)22)23-20(27)13-26-10-8-15(9-11-26)21-24-18-4-2-3-5-19(18)25-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,27)(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.903 g/mol  logS: -4.86306  SlogP: 2.92572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263748  Sterimol/B1: 3.3053  Sterimol/B2: 3.63175  Sterimol/B3: 3.79716
  Sterimol/B4: 6.44326  Sterimol/L: 21.924 
 
 Surface and Volume Properties
  Accessible surface: 677.824  Positive charged surface: 414.912  Negative charged surface: 262.912  Volume: 368.375
  Hydrophobic surface: 581.262  Hydrophilic surface: 96.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02039326
IFLAB-ZINC04315256