ASINEX-ZINC04713519

MMsINC code: MMs00363002

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₂
• SMILES: OC1CCC(CC(=O)N\N=C\c2cccnc2)C1CCCCC
• InChI: InChI=1/C18H27N3O2/c1-2-3-4-7-16-15(8-9-17(16)22)11-18(23)21-20-13-14-6-5-10-19-12-14/h5-6,10,12-13,15-17,22H,2-4,7-9,11H2,1H3,(H,21,23)/b20-13+/t15-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=88.1056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.433 g/mol
• logS: -3.28462
• SlogP: 2.8892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0231213
• Sterimol/B1: 2.14769
• Sterimol/B2: 2.76664
• Sterimol/B3: 3.33675
• Sterimol/B4: 9.20218
• Sterimol/L: 19.9037

Surface and Volume Properties

• Accessible surface: 633.787
• Positive charged surface: 491.186
• Negative charged surface: 142.6
• Volume: 330.5
• Hydrophobic surface: 480.044
• Hydrophilic surface: 153.743

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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