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COMGENEX-ZINC06706398

 MMsINC code: MMs01189394
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1ccc(cc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C23H24N4O3/c1-15-4-3-5-17(12-15)24-23(29)27-11-10-20-19(14-27)22(28)26-21(25-20)13-16-6-8-18(30-2)9-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,29)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=68.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.09108  SlogP: 3.26629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443594  Sterimol/B1: 3.99346  Sterimol/B2: 4.48632  Sterimol/B3: 4.79578
  Sterimol/B4: 5.70415  Sterimol/L: 20.6179 
 
 Surface and Volume Properties
  Accessible surface: 695.014  Positive charged surface: 485.207  Negative charged surface: 209.807  Volume: 386.625
  Hydrophobic surface: 572.04  Hydrophilic surface: 122.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.