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COMGENEX-ZINC04756362

 MMsINC code: MMs01158281
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C23H24N4O4/c1-30-17-7-3-5-15(11-17)12-21-25-20-9-10-27(14-19(20)22(28)26-21)23(29)24-16-6-4-8-18(13-16)31-2/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,24,29)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=73.9815 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: 0.0595275  Sterimol/B1: 2.19007  Sterimol/B2: 4.05318  Sterimol/B3: 5.0885
  Sterimol/B4: 7.69612  Sterimol/L: 21.0435 
 
 Surface and Volume Properties
  Accessible surface: 707.383  Positive charged surface: 513.368  Negative charged surface: 194.016  Volume: 392
  Hydrophobic surface: 574.583  Hydrophilic surface: 132.8
 
 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.