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ANALYTICONDISCOVERY-ZINC03841183

 MMsINC code: MMs00027995
Type: Neutral
Formula: C19H31N3O3
SMILES:   O=C1N2C(CC(NC(=O)C3CCCCC3)CC2)C(=O)NC1CC(C)C
InChI:   InChI=1/C19H31N3O3/c1-12(2)10-15-19(25)22-9-8-14(11-16(22)18(24)21-15)20-17(23)13-6-4-3-5-7-13/h12-16H,3-11H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -4.11742  SlogP: 1.587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521417  Sterimol/B1: 3.76454  Sterimol/B2: 4.30856  Sterimol/B3: 4.3627
  Sterimol/B4: 4.43541  Sterimol/L: 19.0901 
 
 Surface and Volume Properties
  Accessible surface: 620.062  Positive charged surface: 453.847  Negative charged surface: 166.216  Volume: 346.625
  Hydrophobic surface: 450.928  Hydrophilic surface: 169.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.