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ENAMINE-ZINC05211084

 MMsINC code: MMs01597518
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C(C(=O)N1C(CCCC1C)C)C
InChI:   InChI=1/C22H29N3O3/c1-14-10-9-11-15(2)24(14)21(26)18(5)28-22(27)20-16(3)23-25(17(20)4)19-12-7-6-8-13-19/h6-8,12-15,18H,9-11H2,1-5H3/t14-,15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=128.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -4.34966  SlogP: 3.82394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827921  Sterimol/B1: 2.23564  Sterimol/B2: 3.78656  Sterimol/B3: 5.01012
  Sterimol/B4: 7.58944  Sterimol/L: 19.0088 
 
 Surface and Volume Properties
  Accessible surface: 661.887  Positive charged surface: 409.262  Negative charged surface: 252.625  Volume: 386.625
  Hydrophobic surface: 549.162  Hydrophilic surface: 112.725
 
 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.