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CHEMBLOCK-ZINC04709858

 MMsINC code: MMs00572053
Type: Neutral
Formula: C23H24FN2+
SMILES:   Fc1ccccc1CC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H23FN2/c1-2-26-22-10-6-4-8-19(22)20-15-17(11-12-23(20)26)16-25-14-13-18-7-3-5-9-21(18)24/h3-12,15,25H,2,13-14,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.457 g/mol  logS: -5.58314  SlogP: 4.79237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372344  Sterimol/B1: 2.12773  Sterimol/B2: 2.30407  Sterimol/B3: 5.14295
  Sterimol/B4: 8.19775  Sterimol/L: 19.295 
 
 Surface and Volume Properties
  Accessible surface: 649.907  Positive charged surface: 396.672  Negative charged surface: 242.492  Volume: 361.625
  Hydrophobic surface: 597.245  Hydrophilic surface: 52.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00572054
CHEMBLOCK-ZINC04709858