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CHEMDIV-ZINC05021894

 MMsINC code: MMs00979335
Type: Neutral
Formula: C27H33FN2+2
SMILES:   Fc1ccc(cc1)C[NH+]1CCC[NH+](Cc2cc(ccc2)C)C1c1ccc(cc1)CC
InChI:   InChI=1/C27H31FN2/c1-3-22-8-12-25(13-9-22)27-29(19-23-10-14-26(28)15-11-23)16-5-17-30(27)20-24-7-4-6-21(2)18-24/h4,6-15,18,27H,3,5,16-17,19-20H2,1-2H3/p+2/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.573 g/mol  logS: -6.63062  SlogP: 3.89729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113121  Sterimol/B1: 2.55244  Sterimol/B2: 4.10202  Sterimol/B3: 4.3017
  Sterimol/B4: 11.2943  Sterimol/L: 17.5707 
 
 Surface and Volume Properties
  Accessible surface: 723.186  Positive charged surface: 476.779  Negative charged surface: 246.407  Volume: 433.875
  Hydrophobic surface: 681.157  Hydrophilic surface: 42.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00979336
CHEMDIV-ZINC05021894