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PUBCHEM-ZINC01460680

 MMsINC code: MMs02808859
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1ccc(cc1)\C=C\1/CCCC(OC)(C)C/1(O)Cn1ccnc1
InChI:   InChI=1/C19H23ClN2O2/c1-18(24-2)9-3-4-16(12-15-5-7-17(20)8-6-15)19(18,23)13-22-11-10-21-14-22/h5-8,10-12,14,23H,3-4,9,13H2,1-2H3/b16-12-/t18-,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.60232  SlogP: 4.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22472  Sterimol/B1: 2.48872  Sterimol/B2: 5.16627  Sterimol/B3: 5.19706
  Sterimol/B4: 6.35674  Sterimol/L: 13.7386 
 
 Surface and Volume Properties
  Accessible surface: 528.601  Positive charged surface: 337.757  Negative charged surface: 190.843  Volume: 329.375
  Hydrophobic surface: 468.313  Hydrophilic surface: 60.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.