PUBCHEM-ZINC06358738

MMsINC code: MMs03685165

• Type: Neutral
• Formula: C₁₇H₂₅N₃OS
• SMILES: s1cc(nc1C(N)CC)C(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1/C17H25N3OS/c1-2-13(18)17-19-14(8-22-17)16(21)20-15-11-4-9-3-10(6-11)7-12(15)5-9/h8-13,15H,2-7,18H2,1H3,(H,20,21)/t9-,10+,11-,12+,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=48.7635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.473 g/mol
• logS: -3.28032
• SlogP: 3.2029
• Reactive groups: 0

Topological Properties

• Globularity: 0.0873277
• Sterimol/B1: 2.33678
• Sterimol/B2: 3.25491
• Sterimol/B3: 4.50809
• Sterimol/B4: 7.26754
• Sterimol/L: 15.6053

Surface and Volume Properties

• Accessible surface: 561.936
• Positive charged surface: 399.896
• Negative charged surface: 162.04
• Volume: 309.25
• Hydrophobic surface: 449.355
• Hydrophilic surface: 112.581

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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