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CHEMBLOCK-ZINC01072406

 MMsINC code: MMs00513691
Type: Neutral
Formula: C19H22ClNO3
SMILES:   Clc1cc(cc(OC)c1O)C1OC(c2c(N1)cccc2)(CC)CC
InChI:   InChI=1/C19H22ClNO3/c1-4-19(5-2)13-8-6-7-9-15(13)21-18(24-19)12-10-14(20)17(22)16(11-12)23-3/h6-11,18,21-22H,4-5H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.842 g/mol  logS: -4.57569  SlogP: 5.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134645  Sterimol/B1: 2.54001  Sterimol/B2: 3.07308  Sterimol/B3: 6.09906
  Sterimol/B4: 8.56235  Sterimol/L: 13.8987 
 
 Surface and Volume Properties
  Accessible surface: 575.472  Positive charged surface: 352.355  Negative charged surface: 223.117  Volume: 328.875
  Hydrophobic surface: 473.899  Hydrophilic surface: 101.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.