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ANALYTICONDISCOVERY-ZINC04236293

 MMsINC code: MMs00032099
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C1N2C(C3CC(C2)CNC3)=CC=C1NC(=O)C1CCCCC1
InChI:   InChI=1/C18H25N3O2/c22-17(13-4-2-1-3-5-13)20-15-6-7-16-14-8-12(9-19-10-14)11-21(16)18(15)23/h6-7,12-14,19H,1-5,8-11H2,(H,20,22)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=84.5386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.07499  SlogP: 1.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525134  Sterimol/B1: 2.43968  Sterimol/B2: 3.47351  Sterimol/B3: 3.99793
  Sterimol/B4: 5.74006  Sterimol/L: 16.4835 
 
 Surface and Volume Properties
  Accessible surface: 552.855  Positive charged surface: 436.705  Negative charged surface: 116.15  Volume: 309.375
  Hydrophobic surface: 466.205  Hydrophilic surface: 86.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00032100
ANALYTICONDISCOVERY-ZINC04236293