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ASINEX-ZINC04861740

 MMsINC code: MMs00388364
Type: Ionized
Formula: C24H30ClN4O+
SMILES:   Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1c(cccc1CC)CC
InChI:   InChI=1/C24H29ClN4O/c1-3-16-6-5-7-17(4-2)23(16)28-22(30)15-29-12-10-18(11-13-29)24-26-20-9-8-19(25)14-21(20)27-24/h5-9,14,18H,3-4,10-13,15H2,1-2H3,(H,26,27)(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.984 g/mol  logS: -6.05397  SlogP: 3.74204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563825  Sterimol/B1: 2.57458  Sterimol/B2: 4.04893  Sterimol/B3: 4.05921
  Sterimol/B4: 8.67044  Sterimol/L: 21.7089 
 
 Surface and Volume Properties
  Accessible surface: 750.653  Positive charged surface: 477.067  Negative charged surface: 273.587  Volume: 422.625
  Hydrophobic surface: 631.733  Hydrophilic surface: 118.92
 
 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:


MMs00388363
ASINEX-ZINC04861740