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PUBCHEM-ZINC05032630

 MMsINC code: MMs03191115
Type: Ionized
Formula: C20H31FN2+2
SMILES:   Fc1cc(ccc1)C[NH+]1CC[NH+]2C(CCC2)C1C1CCCCC1
InChI:   InChI=1/C20H29FN2/c21-18-9-4-6-16(14-18)15-23-13-12-22-11-5-10-19(22)20(23)17-7-2-1-3-8-17/h4,6,9,14,17,19-20H,1-3,5,7-8,10-13,15H2/p+2/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.48 g/mol  logS: -4.27601  SlogP: 1.4868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199048  Sterimol/B1: 2.89159  Sterimol/B2: 4.79381  Sterimol/B3: 5.27859
  Sterimol/B4: 6.4192  Sterimol/L: 14.0009 
 
 Surface and Volume Properties
  Accessible surface: 568.787  Positive charged surface: 427.771  Negative charged surface: 141.016  Volume: 340
  Hydrophobic surface: 542.83  Hydrophilic surface: 25.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03191114
PUBCHEM-ZINC05032630