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ACROSORGANICS-ZINC05252848

 MMsINC code: MMs00018754
Type: Tautomer
Formula: C20H26F2N2+2
SMILES:   Fc1ccc(cc1)C(CCC[NH+]1CC[NH2+]CC1)c1ccc(F)cc1
InChI:   InChI=1/C20H24F2N2/c21-18-7-3-16(4-8-18)20(17-5-9-19(22)10-6-17)2-1-13-24-14-11-23-12-15-24/h3-10,20,23H,1-2,11-15H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.438 g/mol  logS: -4.13421  SlogP: 1.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878701  Sterimol/B1: 2.84397  Sterimol/B2: 4.87915  Sterimol/B3: 5.1046
  Sterimol/B4: 5.97319  Sterimol/L: 16.5811 
 
 Surface and Volume Properties
  Accessible surface: 608.043  Positive charged surface: 426.729  Negative charged surface: 181.314  Volume: 339.75
  Hydrophobic surface: 529.75  Hydrophilic surface: 78.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00018753
ACROSORGANICS-ZINC05252848