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NCID-ZINC01683244

 MMsINC code: MMs02316821
Type: Ionized
Formula: C24H31ClN3O+
SMILES:   Clc1cc2nccc(Nc3cc(C[NH+](CCCC)CCCC)c(O)cc3)c2cc1
InChI:   InChI=1/C24H30ClN3O/c1-3-5-13-28(14-6-4-2)17-18-15-20(8-10-24(18)29)27-22-11-12-26-23-16-19(25)7-9-21(22)23/h7-12,15-16,29H,3-6,13-14,17H2,1-2H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.985 g/mol  logS: -5.90154  SlogP: 5.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723335  Sterimol/B1: 2.27859  Sterimol/B2: 3.58779  Sterimol/B3: 4.7367
  Sterimol/B4: 10.6205  Sterimol/L: 20.4546 
 
 Surface and Volume Properties
  Accessible surface: 762.622  Positive charged surface: 508.411  Negative charged surface: 248.285  Volume: 422.25
  Hydrophobic surface: 652.025  Hydrophilic surface: 110.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02316820
NCID-ZINC01683244