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CHEMBRIDGE-ZINC05019674

 MMsINC code: MMs00827686
Type: Neutral
Formula: C18H30N2O
SMILES:   O=C(NCC1N(CCC1)CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H30N2O/c1-2-20-5-3-4-16(20)12-19-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-12H2,1H3,(H,19,21)/t13-,14+,15-,16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.451 g/mol  logS: -3.93846  SlogP: 2.8033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817632  Sterimol/B1: 2.35946  Sterimol/B2: 3.69114  Sterimol/B3: 4.13234
  Sterimol/B4: 6.37543  Sterimol/L: 15.36 
 
 Surface and Volume Properties
  Accessible surface: 545.497  Positive charged surface: 444.286  Negative charged surface: 101.211  Volume: 307.75
  Hydrophobic surface: 493.004  Hydrophilic surface: 52.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00827687
CHEMBRIDGE-ZINC05019674