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ENAMINE-ZINC03282263

 MMsINC code: MMs01348609
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCC1CCCCC1)=O)Cc1ccccc1
InChI:   InChI=1/C21H26ClN3O3/c1-15-19(20(22)25(24-15)13-17-10-6-3-7-11-17)21(27)28-14-18(26)23-12-16-8-4-2-5-9-16/h3,6-7,10-11,16H,2,4-5,8-9,12-14H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=69.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -5.57044  SlogP: 4.01292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314204  Sterimol/B1: 2.09321  Sterimol/B2: 2.68154  Sterimol/B3: 4.86067
  Sterimol/B4: 8.20313  Sterimol/L: 21.8097 
 
 Surface and Volume Properties
  Accessible surface: 721.622  Positive charged surface: 454.758  Negative charged surface: 266.865  Volume: 386.125
  Hydrophobic surface: 620.95  Hydrophilic surface: 100.672
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.