ASINEX-ZINC04858939

MMsINC code: MMs00386294

• Type: Neutral
• Formula: C₂₁H₂₄N₄OS
• SMILES: S=C(Nc1cc(OC)ccc1)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1/C21H24N4OS/c1-14-8-9-18-19(11-14)24-20(23-18)15-5-4-10-25(13-15)21(27)22-16-6-3-7-17(12-16)26-2/h3,6-9,11-12,15H,4-5,10,13H2,1-2H3,(H,22,27)(H,23,24)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=89.7773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.516 g/mol
• logS: -5.80791
• SlogP: 4.45632
• Reactive groups: 0

Topological Properties

• Globularity: 0.0401224
• Sterimol/B1: 3.95576
• Sterimol/B2: 4.17405
• Sterimol/B3: 4.72067
• Sterimol/B4: 5.39494
• Sterimol/L: 21.4654

Surface and Volume Properties

• Accessible surface: 670.221
• Positive charged surface: 425.578
• Negative charged surface: 244.643
• Volume: 371
• Hydrophobic surface: 540.244
• Hydrophilic surface: 129.977

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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