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CHEMDIV-ZINC06818475

 MMsINC code: MMs01041983
Type: Neutral
Formula: C24H26FN3O
SMILES:   Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H26FN3O/c1-17-22(15-23(26-17)19-7-9-20(25)10-8-19)24(29)27-21-11-13-28(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21,26H,11-14,16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -5.19595  SlogP: 4.79002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702481  Sterimol/B1: 2.06041  Sterimol/B2: 4.26385  Sterimol/B3: 4.97215
  Sterimol/B4: 9.20873  Sterimol/L: 19.7762 
 
 Surface and Volume Properties
  Accessible surface: 700.837  Positive charged surface: 425.098  Negative charged surface: 275.739  Volume: 388.875
  Hydrophobic surface: 633.647  Hydrophilic surface: 67.19
 
 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


MMs01041984
CHEMDIV-ZINC06818475