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COMGENEX-ZINC04735398

 MMsINC code: MMs01156592
Type: Neutral
Formula: C22H26N4O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCCN(C)C)-c1ccccc1
InChI:   InChI=1/C22H26N4O3/c1-25(2)13-12-23-22(27)20-15-19(24-26(20)16-8-6-5-7-9-16)18-11-10-17(28-3)14-21(18)29-4/h5-11,14-15H,12-13H2,1-4H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.23167  SlogP: 2.8479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261984  Sterimol/B1: 2.31369  Sterimol/B2: 4.0418  Sterimol/B3: 4.83302
  Sterimol/B4: 9.8239  Sterimol/L: 17.8111 
 
 Surface and Volume Properties
  Accessible surface: 717.081  Positive charged surface: 543.528  Negative charged surface: 173.553  Volume: 391.625
  Hydrophobic surface: 651.557  Hydrophilic surface: 65.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01156593
COMGENEX-ZINC04735398