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ENAMINE-ZINC05211691

 MMsINC code: MMs01597928
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N(CC)C1CCCCC1)=O)-c1ccccc1
InChI:   InChI=1/C21H26ClN3O3/c1-3-24(16-10-6-4-7-11-16)18(26)14-28-21(27)19-15(2)23-25(20(19)22)17-12-8-5-9-13-17/h5,8-9,12-13,16H,3-4,6-7,10-11,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=94.6123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -5.14439  SlogP: 4.17212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072477  Sterimol/B1: 2.30025  Sterimol/B2: 3.21033  Sterimol/B3: 5.2364
  Sterimol/B4: 8.10935  Sterimol/L: 18.7028 
 
 Surface and Volume Properties
  Accessible surface: 689.865  Positive charged surface: 405.751  Negative charged surface: 284.115  Volume: 385.125
  Hydrophobic surface: 608.128  Hydrophilic surface: 81.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.