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CHEMDIV-ZINC06799612

 MMsINC code: MMs01028071
Type: Neutral
Formula: C18H28N6O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCCN1CCN(CC1)CC
InChI:   InChI=1/C18H28N6O2/c1-3-21-10-12-22(13-11-21)8-5-7-19-17(25)14-24-18(26)16-6-4-9-23(16)15(2)20-24/h4,6,9H,3,5,7-8,10-14H2,1-2H3,(H,19,25)

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Potential Energy
Epot(MMFF94)=95.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.462 g/mol  logS: -1.31154  SlogP: 0.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300217  Sterimol/B1: 3.07334  Sterimol/B2: 3.52983  Sterimol/B3: 3.88558
  Sterimol/B4: 5.96054  Sterimol/L: 21.9913 
 
 Surface and Volume Properties
  Accessible surface: 676.275  Positive charged surface: 499.292  Negative charged surface: 176.983  Volume: 359.375
  Hydrophobic surface: 519.784  Hydrophilic surface: 156.491
 
 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


MMs01028072
CHEMDIV-ZINC06799612