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COMGENEX-ZINC06709998

 MMsINC code: MMs01190754
Type: Tautomer
Formula: C23H24N4O3
SMILES:   O1CCOc2c1cc(cc2)C1N(CCn2c1ccc2)CC(=O)NCc1ccncc1
InChI:   InChI=1/C23H24N4O3/c28-22(25-15-17-5-7-24-8-6-17)16-27-11-10-26-9-1-2-19(26)23(27)18-3-4-20-21(14-18)30-13-12-29-20/h1-9,14,23H,10-13,15-16H2,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -2.59515  SlogP: 3.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071991  Sterimol/B1: 3.28286  Sterimol/B2: 3.6644  Sterimol/B3: 4.02009
  Sterimol/B4: 10.5382  Sterimol/L: 16.5404 
 
 Surface and Volume Properties
  Accessible surface: 691.224  Positive charged surface: 515.843  Negative charged surface: 175.382  Volume: 385.75
  Hydrophobic surface: 589.715  Hydrophilic surface: 101.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01190753
COMGENEX-ZINC06709998