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PUBCHEM-ZINC05932668

 MMsINC code: MMs03450582
Type: Neutral
Formula: C21H24N4O
SMILES:   O(C)c1c2c(c3c4c(n(c3c1)C)cccc4)c(ncc2)NCCN(C)C
InChI:   InChI=1/C21H24N4O/c1-24(2)12-11-23-21-20-15(9-10-22-21)18(26-4)13-17-19(20)14-7-5-6-8-16(14)25(17)3/h5-10,13H,11-12H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.0912  SlogP: 4.221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065138  Sterimol/B1: 2.59503  Sterimol/B2: 3.28172  Sterimol/B3: 3.85483
  Sterimol/B4: 9.90641  Sterimol/L: 16.3279 
 
 Surface and Volume Properties
  Accessible surface: 584.984  Positive charged surface: 458.867  Negative charged surface: 105.579  Volume: 348
  Hydrophobic surface: 545.998  Hydrophilic surface: 38.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03450583
PUBCHEM-ZINC05932668