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IBS-ZINC05100856

 MMsINC code: MMs01922756
Type: Neutral
Formula: C18H23ClN2O3
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)c(CN2CCN(CC2)C)c1O
InChI:   InChI=1/C18H23ClN2O3/c1-3-4-12-9-16(22)24-18-13(12)10-15(19)17(23)14(18)11-21-7-5-20(2)6-8-21/h9-10,23H,3-8,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.846 g/mol  logS: -4.42236  SlogP: 3.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873896  Sterimol/B1: 3.24005  Sterimol/B2: 4.40306  Sterimol/B3: 5.75529
  Sterimol/B4: 5.82444  Sterimol/L: 17.2048 
 
 Surface and Volume Properties
  Accessible surface: 595.546  Positive charged surface: 419.748  Negative charged surface: 175.798  Volume: 329
  Hydrophobic surface: 473.575  Hydrophilic surface: 121.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01922757
IBS-ZINC05100856