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COMGENEX-ZINC04572821

 MMsINC code: MMs01147929
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(Nc1ccc(cc1)C)N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1
InChI:   InChI=1/C25H27N5O/c1-18-9-11-20(12-10-18)26-25(31)30-16-13-22-21(17-30)24(29-14-5-6-15-29)28-23(27-22)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-17H2,1H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.28038  SlogP: 4.90879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629218  Sterimol/B1: 2.22395  Sterimol/B2: 6.02921  Sterimol/B3: 6.34383
  Sterimol/B4: 6.39611  Sterimol/L: 20.0944 
 
 Surface and Volume Properties
  Accessible surface: 715.158  Positive charged surface: 483.896  Negative charged surface: 225.716  Volume: 409
  Hydrophobic surface: 648.808  Hydrophilic surface: 66.35
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.