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IBS-ZINC04029378

 MMsINC code: MMs01875914
Type: Ionized
Formula: C24H26ClN4O+
SMILES:   Clc1c(n(nc1C)Cc1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C24H25ClN4O/c1-14-22(25)15(2)29(28-14)13-17-12-16(8-9-21(17)30-3)23-24-19(10-11-26-23)18-6-4-5-7-20(18)27-24/h4-9,12,23,26-27H,10-11,13H2,1-3H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.952 g/mol  logS: -5.00498  SlogP: 4.26231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243371  Sterimol/B1: 2.15507  Sterimol/B2: 3.21087  Sterimol/B3: 6.93198
  Sterimol/B4: 10.0657  Sterimol/L: 15.3814 
 
 Surface and Volume Properties
  Accessible surface: 706.31  Positive charged surface: 474.371  Negative charged surface: 226.586  Volume: 412.75
  Hydrophobic surface: 628.137  Hydrophilic surface: 78.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01875913
IBS-ZINC04029378