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CHEMDIV-ZINC06799603

 MMsINC code: MMs01028055
Type: Neutral
Formula: C17H25N5O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCCN1CCCCC1
InChI:   InChI=1/C17H25N5O2/c1-14-19-22(17(24)15-7-5-12-21(14)15)13-16(23)18-8-6-11-20-9-3-2-4-10-20/h5,7,12H,2-4,6,8-11,13H2,1H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=61.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.42 g/mol  logS: -1.69175  SlogP: 1.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036749  Sterimol/B1: 2.2109  Sterimol/B2: 3.34605  Sterimol/B3: 3.8838
  Sterimol/B4: 7.06624  Sterimol/L: 19.932 
 
 Surface and Volume Properties
  Accessible surface: 627.086  Positive charged surface: 453.664  Negative charged surface: 173.422  Volume: 330.375
  Hydrophobic surface: 498.122  Hydrophilic surface: 128.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01028056
CHEMDIV-ZINC06799603