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COMGENEX-ZINC04756253

 MMsINC code: MMs01158237
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C23H24N4O4/c1-30-17-8-6-16(7-9-17)24-23(29)27-11-10-20-19(14-27)22(28)26-21(25-20)13-15-4-3-5-18(12-15)31-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,29)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=78.4922 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: 0.0495169  Sterimol/B1: 2.81306  Sterimol/B2: 3.61575  Sterimol/B3: 5.06518
  Sterimol/B4: 7.838  Sterimol/L: 21.2909 
 
 Surface and Volume Properties
  Accessible surface: 713.568  Positive charged surface: 518.509  Negative charged surface: 195.059  Volume: 392.75
  Hydrophobic surface: 581.14  Hydrophilic surface: 132.428
 
 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.