ASINEX-ZINC04503962

MMsINC code: MMs00345000

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄
• SMILES: O=C1NC2C(NC1CC(=O)Nc1ccc(cc1)C(OCC)=O)CCCC2
• InChI: InChI=1/C19H25N3O4/c1-2-26-19(25)12-7-9-13(10-8-12)20-17(23)11-16-18(24)22-15-6-4-3-5-14(15)21-16/h7-10,14-16,21H,2-6,11H2,1H3,(H,20,23)(H,22,24)/t14-,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=87.0172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.426 g/mol
• logS: -3.2221
• SlogP: 1.5911
• Reactive groups: 0

Topological Properties

• Globularity: 0.0537621
• Sterimol/B1: 3.07662
• Sterimol/B2: 3.97529
• Sterimol/B3: 4.69646
• Sterimol/B4: 6.27735
• Sterimol/L: 19.2426

Surface and Volume Properties

• Accessible surface: 639.316
• Positive charged surface: 453.844
• Negative charged surface: 185.472
• Volume: 344
• Hydrophobic surface: 474.559
• Hydrophilic surface: 164.757

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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