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KEYORGANICS-ZINC04110028

 MMsINC code: MMs02124508
Type: Neutral
Formula: C18H24N4O2
SMILES:   O1C(=N\C(=C(\N(C)C)/CN2CCN(CC2)C)\C1=O)c1ccccc1
InChI:   InChI=1/C18H24N4O2/c1-20(2)15(13-22-11-9-21(3)10-12-22)16-18(23)24-17(19-16)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3/b16-15-

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Potential Energy
Epot(MMFF94)=124.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.19717  SlogP: 1.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974387  Sterimol/B1: 2.29981  Sterimol/B2: 2.41479  Sterimol/B3: 5.24598
  Sterimol/B4: 7.27532  Sterimol/L: 17.6372 
 
 Surface and Volume Properties
  Accessible surface: 592.856  Positive charged surface: 469.891  Negative charged surface: 122.965  Volume: 329.375
  Hydrophobic surface: 522.932  Hydrophilic surface: 69.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02124509
KEYORGANICS-ZINC04110028