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NCID-ZINC04748025

 MMsINC code: MMs02400095
Type: Ionized
Formula: C21H27ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH2+]CCC(O)C)c2cc1
InChI:   InChI=1/C21H26ClN3O2/c1-14(26)8-11-23-9-3-10-24-21-17-6-4-15(22)12-20(17)25-19-7-5-16(27-2)13-18(19)21/h4-7,12-14,23,26H,3,8-11H2,1-2H3,(H,24,25)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -4.67199  SlogP: 3.1863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263146  Sterimol/B1: 2.59858  Sterimol/B2: 3.60293  Sterimol/B3: 7.53988
  Sterimol/B4: 7.56339  Sterimol/L: 19.0893 
 
 Surface and Volume Properties
  Accessible surface: 707.68  Positive charged surface: 483.264  Negative charged surface: 214.662  Volume: 384.125
  Hydrophobic surface: 560.043  Hydrophilic surface: 147.637
 
 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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Parent related molecule:


MMs02400094
NCID-ZINC04748025