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PUBCHEM-ZINC05848410

 MMsINC code: MMs03415184
Type: Ionized
Formula: C21H27ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC(O)C[NH+](CC)CC)c2cc1
InChI:   InChI=1/C21H26ClN3O2/c1-4-25(5-2)13-15(26)12-23-21-17-8-6-14(22)10-20(17)24-19-9-7-16(27-3)11-18(19)21/h6-11,15,26H,4-5,12-13H2,1-3H3,(H,23,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -4.72661  SlogP: 2.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501801  Sterimol/B1: 2.26996  Sterimol/B2: 4.84544  Sterimol/B3: 5.05387
  Sterimol/B4: 10.7129  Sterimol/L: 15.5879 
 
 Surface and Volume Properties
  Accessible surface: 683.794  Positive charged surface: 447.965  Negative charged surface: 224.756  Volume: 384
  Hydrophobic surface: 556.598  Hydrophilic surface: 127.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03415183
PUBCHEM-ZINC05848410