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COMGENEX-ZINC04883397

 MMsINC code: MMs01166107
Type: Neutral
Formula: C25H29FN4O
SMILES:   Fc1ccc(cc1)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCN1CCCCC1
InChI:   InChI=1/C25H29FN4O/c1-18-6-11-23(19(2)16-18)30-24(17-22(28-30)20-7-9-21(26)10-8-20)25(31)27-12-15-29-13-4-3-5-14-29/h6-11,16-17H,3-5,12-15H2,1-2H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.532 g/mol  logS: -5.81443  SlogP: 4.51094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447144  Sterimol/B1: 2.34655  Sterimol/B2: 3.33449  Sterimol/B3: 4.70603
  Sterimol/B4: 9.40156  Sterimol/L: 20.5656 
 
 Surface and Volume Properties
  Accessible surface: 701.289  Positive charged surface: 450.477  Negative charged surface: 250.812  Volume: 418.25
  Hydrophobic surface: 650.851  Hydrophilic surface: 50.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01166108
COMGENEX-ZINC04883397