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COMGENEX-ZINC04753956

 MMsINC code: MMs01157936
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccc(cc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)CCc1ccccc1
InChI:   InChI=1/C24H25N3O3/c1-30-19-10-7-18(8-11-19)15-22-25-21-13-14-27(16-20(21)24(29)26-22)23(28)12-9-17-5-3-2-4-6-17/h2-8,10-11H,9,12-16H2,1H3,(H,25,26,29)

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Potential Energy
Epot(MMFF94)=64.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.66337  SlogP: 2.88514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06466  Sterimol/B1: 2.47767  Sterimol/B2: 4.05011  Sterimol/B3: 4.63751
  Sterimol/B4: 7.11328  Sterimol/L: 20.7232 
 
 Surface and Volume Properties
  Accessible surface: 711.123  Positive charged surface: 492.675  Negative charged surface: 218.448  Volume: 392.5
  Hydrophobic surface: 592.399  Hydrophilic surface: 118.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.