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IFLAB-ZINC04315369

 MMsINC code: MMs02039514
Type: Ionized
Formula: C21H24ClN4O+
SMILES:   Clc1ccccc1CNC(=O)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H23ClN4O/c22-17-8-2-1-6-15(17)12-23-20(27)14-26-11-5-7-16(13-26)21-24-18-9-3-4-10-19(18)25-21/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,27)(H,24,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.903 g/mol  logS: -4.64663  SlogP: 2.5614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432427  Sterimol/B1: 2.79859  Sterimol/B2: 3.73138  Sterimol/B3: 3.92165
  Sterimol/B4: 6.69213  Sterimol/L: 21.1611 
 
 Surface and Volume Properties
  Accessible surface: 671.197  Positive charged surface: 418.977  Negative charged surface: 252.22  Volume: 373
  Hydrophobic surface: 574.466  Hydrophilic surface: 96.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02039513
IFLAB-ZINC04315369