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CHEMDIV-ZINC02709418

 MMsINC code: MMs00885156
Type: Neutral
Formula: C20H29ClN2O
SMILES:   Clc1cc(CN(CCCCC)CCCCC)c(O)c2ncccc12
InChI:   InChI=1/C20H29ClN2O/c1-3-5-7-12-23(13-8-6-4-2)15-16-14-18(21)17-10-9-11-22-19(17)20(16)24/h9-11,14,24H,3-8,12-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.918 g/mol  logS: -5.33605  SlogP: 6.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135027  Sterimol/B1: 2.11015  Sterimol/B2: 3.42936  Sterimol/B3: 5.12784
  Sterimol/B4: 11.4444  Sterimol/L: 16.1193 
 
 Surface and Volume Properties
  Accessible surface: 661.496  Positive charged surface: 464.793  Negative charged surface: 191.533  Volume: 360.875
  Hydrophobic surface: 560.85  Hydrophilic surface: 100.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00885157
CHEMDIV-ZINC02709418