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COMGENEX-ZINC06710872

 MMsINC code: MMs01191124
Type: Neutral
Formula: C24H25F2N3O
SMILES:   Fc1cc(ccc1F)Cn1c2c(CCCC2)c(C)c1C(=O)NCCc1ncccc1
InChI:   InChI=1/C24H25F2N3O/c1-16-19-7-2-3-8-22(19)29(15-17-9-10-20(25)21(26)14-17)23(16)24(30)28-13-11-18-6-4-5-12-27-18/h4-6,9-10,12,14H,2-3,7-8,11,13,15H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.48 g/mol  logS: -4.35245  SlogP: 4.63563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763465  Sterimol/B1: 2.11808  Sterimol/B2: 2.46024  Sterimol/B3: 5.63776
  Sterimol/B4: 9.89765  Sterimol/L: 17.7859 
 
 Surface and Volume Properties
  Accessible surface: 687.179  Positive charged surface: 441.268  Negative charged surface: 245.91  Volume: 394.125
  Hydrophobic surface: 637.267  Hydrophilic surface: 49.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.