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PUBCHEM-ZINC00413126

 MMsINC code: MMs02678742
Type: Neutral
Formula: C17H23FN6O
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C(=O)N)c1nnnn1C(C)C
InChI:   InChI=1/C17H23FN6O/c1-11(2)24-17(20-21-22-24)15(12-3-5-14(18)6-4-12)23-9-7-13(8-10-23)16(19)25/h3-6,11,13,15H,7-10H2,1-2H3,(H2,19,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=50.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.41 g/mol  logS: -2.23746  SlogP: 1.8708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12477  Sterimol/B1: 2.04625  Sterimol/B2: 2.77446  Sterimol/B3: 5.33063
  Sterimol/B4: 10.3981  Sterimol/L: 14.3883 
 
 Surface and Volume Properties
  Accessible surface: 568.756  Positive charged surface: 338.935  Negative charged surface: 196.972  Volume: 326.75
  Hydrophobic surface: 402.796  Hydrophilic surface: 165.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02678743
PUBCHEM-ZINC00413126