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COMGENEX-ZINC06771497

 MMsINC code: MMs01204455
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(N1CCN(CC1)C)c1c(n(nc1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H24N4O/c1-17-20(22(27)25-15-13-24(2)14-16-25)21(18-9-5-3-6-10-18)26(23-17)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -4.33423  SlogP: 3.23532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112358  Sterimol/B1: 2.41554  Sterimol/B2: 3.17074  Sterimol/B3: 5.32548
  Sterimol/B4: 9.59923  Sterimol/L: 16.3819 
 
 Surface and Volume Properties
  Accessible surface: 605.909  Positive charged surface: 402.681  Negative charged surface: 203.228  Volume: 362.5
  Hydrophobic surface: 563.464  Hydrophilic surface: 42.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01204456
COMGENEX-ZINC06771497