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ASINEX-ZINC04435023

 MMsINC code: MMs00335656
Type: Neutral
Formula: C20H32ClN3O2
SMILES:   Clc1cc(CN2CCC(CC2)C(=O)NCC(CN(C)C)(C)C)c(O)cc1
InChI:   InChI=1/C20H32ClN3O2/c1-20(2,14-23(3)4)13-22-19(26)15-7-9-24(10-8-15)12-16-11-17(21)5-6-18(16)25/h5-6,11,15,25H,7-10,12-14H2,1-4H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=78.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.948 g/mol  logS: -2.6133  SlogP: 3.228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907299  Sterimol/B1: 3.47842  Sterimol/B2: 4.05089  Sterimol/B3: 5.24111
  Sterimol/B4: 6.39001  Sterimol/L: 17.4299 
 
 Surface and Volume Properties
  Accessible surface: 672.398  Positive charged surface: 481.883  Negative charged surface: 190.515  Volume: 382.75
  Hydrophobic surface: 564.278  Hydrophilic surface: 108.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00335657
ASINEX-ZINC04435023