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ANALYTICONDISCOVERY-ZINC04258944

 MMsINC code: MMs00033637
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C)C2)=CC=C1NC(=O)C1CCCCC1
InChI:   InChI=1/C20H27N3O3/c1-13(24)22-10-14-9-16(12-22)18-8-7-17(20(26)23(18)11-14)21-19(25)15-5-3-2-4-6-15/h7-8,14-16H,2-6,9-12H2,1H3,(H,21,25)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=87.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.38199  SlogP: 1.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106597  Sterimol/B1: 1.969  Sterimol/B2: 2.84372  Sterimol/B3: 5.86272
  Sterimol/B4: 7.13948  Sterimol/L: 16.5152 
 
 Surface and Volume Properties
  Accessible surface: 592.462  Positive charged surface: 437.986  Negative charged surface: 154.476  Volume: 346.75
  Hydrophobic surface: 507.583  Hydrophilic surface: 84.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.