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KEYORGANICS-ZINC01399629

 MMsINC code: MMs02105623
Type: Tautomer
Formula: C25H24FN3
SMILES:   Fc1ccccc1CN1CCC(CC1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H24FN3/c26-23-11-4-2-7-20(23)17-29-14-12-19(13-15-29)24-16-25(28-27-24)22-10-5-8-18-6-1-3-9-21(18)22/h1-11,16,19H,12-15,17H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.486 g/mol  logS: -6.66964  SlogP: 6.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455955  Sterimol/B1: 3.1502  Sterimol/B2: 4.00473  Sterimol/B3: 4.27683
  Sterimol/B4: 6.80813  Sterimol/L: 19.7529 
 
 Surface and Volume Properties
  Accessible surface: 674.386  Positive charged surface: 409.958  Negative charged surface: 251.949  Volume: 383.125
  Hydrophobic surface: 625.639  Hydrophilic surface: 48.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02105622
KEYORGANICS-ZINC01399629