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COMGENEX-ZINC04875609

 MMsINC code: MMs01165189
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCN(CC1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C24H28N4O3/c1-4-26-12-14-27(15-13-26)24(29)23-17-22(18-6-5-7-21(16-18)31-3)25-28(23)19-8-10-20(30-2)11-9-19/h5-11,16-17H,4,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.60173  SlogP: 3.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729858  Sterimol/B1: 2.14192  Sterimol/B2: 3.16153  Sterimol/B3: 4.70711
  Sterimol/B4: 14.7258  Sterimol/L: 17.0626 
 
 Surface and Volume Properties
  Accessible surface: 733.837  Positive charged surface: 542.506  Negative charged surface: 191.331  Volume: 414.375
  Hydrophobic surface: 652.949  Hydrophilic surface: 80.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01165190
COMGENEX-ZINC04875609