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CHEMBRIDGE-ZINC05019674

 MMsINC code: MMs00827687
Type: Ionized
Formula: C18H31N2O+
SMILES:   O=C(NCC1[NH+](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)/p+1/t13-,14+,15-,16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=48.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.459 g/mol  logS: -3.91407  SlogP: 1.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858994  Sterimol/B1: 2.43151  Sterimol/B2: 3.56016  Sterimol/B3: 4.22488
  Sterimol/B4: 6.04321  Sterimol/L: 15.7816 
 
 Surface and Volume Properties
  Accessible surface: 549.671  Positive charged surface: 457.13  Negative charged surface: 92.5404  Volume: 313.625
  Hydrophobic surface: 483.219  Hydrophilic surface: 66.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00827686
CHEMBRIDGE-ZINC05019674