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ANALYTICONDISCOVERY-ZINC05399160

 MMsINC code: MMs00036293
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCc1cccnc1)C(C)(C)C
InChI:   InChI=1/C20H31N3O2/c1-5-16-14-23(19(25)20(2,3)4)10-8-17(16)11-18(24)22-13-15-7-6-9-21-12-15/h6-7,9,12,16-17H,5,8,10-11,13-14H2,1-4H3,(H,22,24)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -2.17974  SlogP: 3.2751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073426  Sterimol/B1: 2.35233  Sterimol/B2: 2.71296  Sterimol/B3: 4.96939
  Sterimol/B4: 7.96119  Sterimol/L: 18.792 
 
 Surface and Volume Properties
  Accessible surface: 622.565  Positive charged surface: 458  Negative charged surface: 164.565  Volume: 357.875
  Hydrophobic surface: 475.236  Hydrophilic surface: 147.329
 
 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.