SIAL-ZINC05397204

MMsINC code: MMs03931439

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₂
• SMILES: O=C1C2C(=NC=3C(C2c2[nH]cnc2)C(=O)CC(C=3)(C)C)CC(C1)(C)C
• InChI: InChI=1/C20H25N3O2/c1-19(2)5-11-16(14(24)7-19)18(13-9-21-10-22-13)17-12(23-11)6-20(3,4)8-15(17)25/h5,9-10,16-18H,6-8H2,1-4H3,(H,21,22)/t16-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=70.5388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.439 g/mol
• logS: -3.46161
• SlogP: 3.4523
• Reactive groups: 0

Topological Properties

• Globularity: 0.152923
• Sterimol/B1: 2.32738
• Sterimol/B2: 3.84418
• Sterimol/B3: 4.16734
• Sterimol/B4: 8.45468
• Sterimol/L: 13.7974

Surface and Volume Properties

• Accessible surface: 548.871
• Positive charged surface: 365.63
• Negative charged surface: 183.241
• Volume: 332.5
• Hydrophobic surface: 371.897
• Hydrophilic surface: 176.974

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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