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CHEMBLOCK-ZINC02513588

 MMsINC code: MMs00532732
Type: Neutral
Formula: C19H21FN2O
SMILES:   Fc1ccc(cc1)CNCCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C19H21FN2O/c1-13-17(18-11-16(23-2)7-8-19(18)22-13)9-10-21-12-14-3-5-15(20)6-4-14/h3-8,11,21-22H,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.388 g/mol  logS: -3.9034  SlogP: 4.22269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280657  Sterimol/B1: 2.20407  Sterimol/B2: 2.81004  Sterimol/B3: 3.3981
  Sterimol/B4: 9.72538  Sterimol/L: 17.3291 
 
 Surface and Volume Properties
  Accessible surface: 600.585  Positive charged surface: 391.606  Negative charged surface: 203.985  Volume: 314.875
  Hydrophobic surface: 540.186  Hydrophilic surface: 60.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00532733
CHEMBLOCK-ZINC02513588