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COMGENEX-ZINC04158264

 MMsINC code: MMs01129932
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1cc(NC(=O)N2CC3=C(N=C(NC3=O)Cc3ccc(OC)cc3)CC2)ccc1
InChI:   InChI=1/C23H24N4O4/c1-30-17-8-6-15(7-9-17)12-21-25-20-10-11-27(14-19(20)22(28)26-21)23(29)24-16-4-3-5-18(13-16)31-2/h3-9,13H,10-12,14H2,1-2H3,(H,24,29)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=73.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.66754  SlogP: 2.96647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595567  Sterimol/B1: 2.38836  Sterimol/B2: 4.26979  Sterimol/B3: 4.55521
  Sterimol/B4: 8.23366  Sterimol/L: 21.0475 
 
 Surface and Volume Properties
  Accessible surface: 712.488  Positive charged surface: 520.762  Negative charged surface: 191.725  Volume: 392.75
  Hydrophobic surface: 578.804  Hydrophilic surface: 133.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.