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ENAMINE-ZINC05937563

 MMsINC code: MMs01646562
Type: Neutral
Formula: C21H26ClNO2
SMILES:   Clc1ccc(cc1)COCC(O)CN(C)C1CCCc2c1cccc2
InChI:   InChI=1/C21H26ClNO2/c1-23(21-8-4-6-17-5-2-3-7-20(17)21)13-19(24)15-25-14-16-9-11-18(22)12-10-16/h2-3,5,7,9-12,19,21,24H,4,6,8,13-15H2,1H3/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.897 g/mol  logS: -4.59948  SlogP: 4.58877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517747  Sterimol/B1: 2.47079  Sterimol/B2: 4.73832  Sterimol/B3: 5.05065
  Sterimol/B4: 5.34976  Sterimol/L: 20.015 
 
 Surface and Volume Properties
  Accessible surface: 656.303  Positive charged surface: 408.591  Negative charged surface: 247.712  Volume: 357.875
  Hydrophobic surface: 606.389  Hydrophilic surface: 49.914
 
 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


MMs01646563
ENAMINE-ZINC05937563