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IBS-ZINC05205095

 MMsINC code: MMs01929497
Type: Ionized
Formula: C23H39ClNO+
SMILES:   Clc1ccc(cc1)C([NH2+]CCC(CCC(C)C)C1CC(OCC1)(C)C)C
InChI:   InChI=1/C23H38ClNO/c1-17(2)6-7-20(21-13-15-26-23(4,5)16-21)12-14-25-18(3)19-8-10-22(24)11-9-19/h8-11,17-18,20-21,25H,6-7,12-16H2,1-5H3/p+1/t18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.024 g/mol  logS: -6.5679  SlogP: 5.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082188  Sterimol/B1: 2.37205  Sterimol/B2: 3.7007  Sterimol/B3: 3.84022
  Sterimol/B4: 10.8999  Sterimol/L: 19.1131 
 
 Surface and Volume Properties
  Accessible surface: 727.331  Positive charged surface: 497.944  Negative charged surface: 229.387  Volume: 420.875
  Hydrophobic surface: 618.958  Hydrophilic surface: 108.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs01929496
IBS-ZINC05205095