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AURORAFEINCHEMIE-ZINC04043165

 MMsINC code: MMs00464176
Type: Ionized
Formula: C18H28NO2+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]CC=C)C1=O
InChI:   InChI=1/C18H27NO2/c1-4-8-19-11-14-13-9-15-12(2)6-5-7-18(15,3)10-16(13)21-17(14)20/h4,13-16,19H,1-2,5-11H2,3H3/p+1/t13-,14-,15+,16-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -3.62692  SlogP: 2.05  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719621  Sterimol/B1: 2.16233  Sterimol/B2: 3.48779  Sterimol/B3: 4.8749
  Sterimol/B4: 5.72962  Sterimol/L: 17.1906 
 
 Surface and Volume Properties
  Accessible surface: 546.263  Positive charged surface: 393.645  Negative charged surface: 152.618  Volume: 310.625
  Hydrophobic surface: 380.407  Hydrophilic surface: 165.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00464175
AURORAFEINCHEMIE-ZINC04043165