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NCID-ZINC05519367

 MMsINC code: MMs02470053
Type: Ionized
Formula: C24H29ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC3C4[NH+](CCC3)CCCC4)c2cc1
InChI:   InChI=1/C24H28ClN3O/c1-29-18-8-10-21-20(14-18)24(19-9-7-17(25)13-22(19)27-21)26-15-16-5-4-12-28-11-3-2-6-23(16)28/h7-10,13-14,16,23H,2-6,11-12,15H2,1H3,(H,26,27)/p+1/t16-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.969 g/mol  logS: -5.65759  SlogP: 4.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114693  Sterimol/B1: 2.44  Sterimol/B2: 3.85612  Sterimol/B3: 4.2494
  Sterimol/B4: 13.3406  Sterimol/L: 14.3749 
 
 Surface and Volume Properties
  Accessible surface: 667.515  Positive charged surface: 462.125  Negative charged surface: 196.783  Volume: 406.5
  Hydrophobic surface: 606.231  Hydrophilic surface: 61.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02470052
NCID-ZINC05519367