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ENAMINE-ZINC05902097

 MMsINC code: MMs01644950
Type: Neutral
Formula: C24H24FN2O3+
SMILES:   Fc1ccccc1OCC(O)Cn1c2c([nH+]c1COc1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H23FN2O3/c1-17-10-12-19(13-11-17)29-16-24-26-21-7-3-4-8-22(21)27(24)14-18(28)15-30-23-9-5-2-6-20(23)25/h2-13,18,28H,14-16H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.465 g/mol  logS: -5.73538  SlogP: 4.45462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805886  Sterimol/B1: 2.52455  Sterimol/B2: 3.50395  Sterimol/B3: 3.74996
  Sterimol/B4: 13.1031  Sterimol/L: 16.7448 
 
 Surface and Volume Properties
  Accessible surface: 720.045  Positive charged surface: 446.867  Negative charged surface: 273.178  Volume: 397.125
  Hydrophobic surface: 632.239  Hydrophilic surface: 87.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01644951
ENAMINE-ZINC05902097