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ENAMINE-ZINC05211156

 MMsINC code: MMs01597587
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H29N3O3/c1-14-9-8-12-19(15(14)2)23-20(26)13-28-22(27)21-16(3)24-25(17(21)4)18-10-6-5-7-11-18/h5-7,10-11,14-15,19H,8-9,12-13H2,1-4H3,(H,23,26)/t14-,15+,19+/m1/s1

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Potential Energy
Epot(MMFF94)=94.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -4.908  SlogP: 3.58684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569253  Sterimol/B1: 2.19253  Sterimol/B2: 3.62421  Sterimol/B3: 5.34465
  Sterimol/B4: 7.7791  Sterimol/L: 20.5818 
 
 Surface and Volume Properties
  Accessible surface: 705.716  Positive charged surface: 446.436  Negative charged surface: 259.281  Volume: 385.375
  Hydrophobic surface: 577.473  Hydrophilic surface: 128.243
 
 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.