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AURORAFEINCHEMIE-ZINC05412965

 MMsINC code: MMs00475136
Type: Neutral
Formula: C19H33N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCCN1CCCC1)C1CC1
InChI:   InChI=1/C19H33N3O2/c1-2-15-14-22(19(24)16-5-6-16)11-7-17(15)13-18(23)20-8-12-21-9-3-4-10-21/h15-17H,2-14H2,1H3,(H,20,23)/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -1.81644  SlogP: 1.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440921  Sterimol/B1: 2.33379  Sterimol/B2: 3.18941  Sterimol/B3: 4.54177
  Sterimol/B4: 8.47254  Sterimol/L: 19.678 
 
 Surface and Volume Properties
  Accessible surface: 646.233  Positive charged surface: 510.193  Negative charged surface: 136.04  Volume: 355.875
  Hydrophobic surface: 521.636  Hydrophilic surface: 124.597
 
 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


MMs00475137
AURORAFEINCHEMIE-ZINC05412965