ASINEX-ZINC04861819

MMsINC code: MMs00388493

• Type: Neutral
• Formula: C₁₉H₂₆N₄OS
• SMILES: S=C(NCC1OCCC1)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1/C19H26N4OS/c1-13-6-7-16-17(10-13)22-18(21-16)14-4-2-8-23(12-14)19(25)20-11-15-5-3-9-24-15/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3,(H,20,25)(H,21,22)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=64.5675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.51 g/mol
• logS: -4.62869
• SlogP: 3.10422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414988
• Sterimol/B1: 2.80919
• Sterimol/B2: 3.56077
• Sterimol/B3: 4.86816
• Sterimol/B4: 6.02464
• Sterimol/L: 21.0228

Surface and Volume Properties

• Accessible surface: 656.237
• Positive charged surface: 453.695
• Negative charged surface: 202.542
• Volume: 353
• Hydrophobic surface: 544.699
• Hydrophilic surface: 111.538

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1