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PUBCHEM-ZINC03736324

 MMsINC code: MMs03063829
Type: Neutral
Formula: C24H21FN2O
SMILES:   Fc1cc(ccc1)C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C24H21FN2O/c25-18-8-4-7-17(13-18)23-24-20(11-12-26-23)21-14-19(9-10-22(21)27-24)28-15-16-5-2-1-3-6-16/h1-10,13-14,23,26-27H,11-12,15H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.443 g/mol  logS: -5.63323  SlogP: 5.48297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606543  Sterimol/B1: 4.03331  Sterimol/B2: 4.0961  Sterimol/B3: 4.65903
  Sterimol/B4: 5.32208  Sterimol/L: 19.2814 
 
 Surface and Volume Properties
  Accessible surface: 650.713  Positive charged surface: 380.535  Negative charged surface: 264.497  Volume: 361.75
  Hydrophobic surface: 608.773  Hydrophilic surface: 41.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03063830
PUBCHEM-ZINC03736324