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PUBCHEM-ZINC03737308

 MMsINC code: MMs03064524
Type: Ionized
Formula: C24H22FN2O+
SMILES:   Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(ccc1OC)-c1ccccc1
InChI:   InChI=1/C24H21FN2O/c1-28-22-10-7-16(15-5-3-2-4-6-15)13-20(22)23-24-18(11-12-26-23)19-14-17(25)8-9-21(19)27-24/h2-10,13-14,23,26-27H,11-12H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.451 g/mol  logS: -6.26732  SlogP: 4.28697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247161  Sterimol/B1: 2.37844  Sterimol/B2: 3.25435  Sterimol/B3: 6.55221
  Sterimol/B4: 11.198  Sterimol/L: 14.6668 
 
 Surface and Volume Properties
  Accessible surface: 647.221  Positive charged surface: 423.302  Negative charged surface: 214.593  Volume: 369.25
  Hydrophobic surface: 592.555  Hydrophilic surface: 54.666
 
 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:


MMs03064523
PUBCHEM-ZINC03737308