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ENAMINE-ZINC04513562

 MMsINC code: MMs01544423
Type: Neutral
Formula: C19H31N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C19H31N3O3/c1-4-15-8-10-19(11-9-15)17(24)21(18(25)20-19)12-16(23)22-13(2)6-5-7-14(22)3/h13-15H,4-12H2,1-3H3,(H,20,25)/t13-,14+,15-,19+

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Potential Energy
Epot(MMFF94)=168.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -4.01122  SlogP: 2.6667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454912  Sterimol/B1: 3.78048  Sterimol/B2: 4.03757  Sterimol/B3: 4.5368
  Sterimol/B4: 5.16827  Sterimol/L: 18.5399 
 
 Surface and Volume Properties
  Accessible surface: 594.601  Positive charged surface: 431.636  Negative charged surface: 162.965  Volume: 344.125
  Hydrophobic surface: 445.666  Hydrophilic surface: 148.935
 
 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.