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ENAMINE-ZINC05211680

 MMsINC code: MMs01597921
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NC1CCCC(C)C1C)=O)-c1ccccc1
InChI:   InChI=1/C21H26ClN3O3/c1-13-8-7-11-17(14(13)2)23-18(26)12-28-21(27)19-15(3)24-25(20(19)22)16-9-5-4-6-10-16/h4-6,9-10,13-14,17H,7-8,11-12H2,1-3H3,(H,23,26)/t13-,14+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=93.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -5.64016  SlogP: 3.93182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457385  Sterimol/B1: 2.19973  Sterimol/B2: 4.20372  Sterimol/B3: 4.28072
  Sterimol/B4: 8.59922  Sterimol/L: 20.8713 
 
 Surface and Volume Properties
  Accessible surface: 699.443  Positive charged surface: 409.369  Negative charged surface: 290.075  Volume: 385.625
  Hydrophobic surface: 578.984  Hydrophilic surface: 120.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.