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CHEMDIV-ZINC06799751

 MMsINC code: MMs01028231
Type: Neutral
Formula: C17H25N5O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCN1CCCCCC1)C
InChI:   InChI=1/C17H25N5O2/c1-14(22-17(24)15-7-6-11-21(15)13-19-22)16(23)18-8-12-20-9-4-2-3-5-10-20/h6-7,11,13-14H,2-5,8-10,12H2,1H3,(H,18,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.42 g/mol  logS: -1.90788  SlogP: 1.116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547017  Sterimol/B1: 2.11861  Sterimol/B2: 2.33901  Sterimol/B3: 5.35747
  Sterimol/B4: 6.55945  Sterimol/L: 18.9249 
 
 Surface and Volume Properties
  Accessible surface: 602.633  Positive charged surface: 429.296  Negative charged surface: 173.337  Volume: 326.125
  Hydrophobic surface: 458.117  Hydrophilic surface: 144.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01028232
CHEMDIV-ZINC06799751