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ENAMINE-ZINC05211653

 MMsINC code: MMs01597903
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1n(nc(C)c1C(OC(C(=O)N1C(CCCC1C)C)C)=O)-c1ccccc1
InChI:   InChI=1/C21H26ClN3O3/c1-13-9-8-10-14(2)24(13)20(26)16(4)28-21(27)18-15(3)23-25(19(18)22)17-11-6-5-7-12-17/h5-7,11-14,16H,8-10H2,1-4H3/t13-,14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=126.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -5.08182  SlogP: 4.16892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636947  Sterimol/B1: 2.22261  Sterimol/B2: 3.00304  Sterimol/B3: 5.6146
  Sterimol/B4: 8.49962  Sterimol/L: 19.1101 
 
 Surface and Volume Properties
  Accessible surface: 664.233  Positive charged surface: 372.907  Negative charged surface: 291.326  Volume: 381.25
  Hydrophobic surface: 555.378  Hydrophilic surface: 108.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.