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PUBCHEM-ZINC03736709

 MMsINC code: MMs03064139
Type: Neutral
Formula: C18H16F2N2O
SMILES:   Fc1cc(C2NCCc3c2[nH]c2c3cc(F)cc2)c(OC)cc1
InChI:   InChI=1/C18H16F2N2O/c1-23-16-5-3-11(20)9-14(16)17-18-12(6-7-21-17)13-8-10(19)2-4-15(13)22-18/h2-5,8-9,17,21-22H,6-7H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.335 g/mol  logS: -4.16031  SlogP: 3.78527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172064  Sterimol/B1: 2.39252  Sterimol/B2: 2.62614  Sterimol/B3: 6.29647
  Sterimol/B4: 7.94759  Sterimol/L: 13.7466 
 
 Surface and Volume Properties
  Accessible surface: 527.584  Positive charged surface: 330.823  Negative charged surface: 190.966  Volume: 285.625
  Hydrophobic surface: 500.835  Hydrophilic surface: 26.749
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064140
PUBCHEM-ZINC03736709