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COMGENEX-ZINC04735340

 MMsINC code: MMs01156574
Type: Neutral
Formula: C25H29FN4O
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)NCCCN1CCCCC1C)-c1ccccc1
InChI:   InChI=1/C25H29FN4O/c1-19-10-7-8-16-29(19)17-9-15-27-25(31)24-18-23(21-13-5-6-14-22(21)26)28-30(24)20-11-3-2-4-12-20/h2-6,11-14,18-19H,7-10,15-17H2,1H3,(H,27,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.532 g/mol  logS: -5.70902  SlogP: 4.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401435  Sterimol/B1: 2.14109  Sterimol/B2: 5.66236  Sterimol/B3: 6.63911
  Sterimol/B4: 8.22834  Sterimol/L: 19.0396 
 
 Surface and Volume Properties
  Accessible surface: 745.267  Positive charged surface: 486.223  Negative charged surface: 259.044  Volume: 416.125
  Hydrophobic surface: 676.432  Hydrophilic surface: 68.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01156575
COMGENEX-ZINC04735340