ASINEX-ZINC04981244

MMsINC code: MMs00421189

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄
• SMILES: O(CCCNC(=O)C1N(CCC1)C(=O)Nc1cc(ccc1)C(=O)C)CC
• InChI: InChI=1/C19H27N3O4/c1-3-26-12-6-10-20-18(24)17-9-5-11-22(17)19(25)21-16-8-4-7-15(13-16)14(2)23/h4,7-8,13,17H,3,5-6,9-12H2,1-2H3,(H,20,24)(H,21,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=65.6837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.442 g/mol
• logS: -3.03104
• SlogP: 2.4283
• Reactive groups: 0

Topological Properties

• Globularity: 0.0240088
• Sterimol/B1: 2.54999
• Sterimol/B2: 3.64789
• Sterimol/B3: 5.02669
• Sterimol/B4: 9.0363
• Sterimol/L: 19.581

Surface and Volume Properties

• Accessible surface: 695.427
• Positive charged surface: 491.071
• Negative charged surface: 204.355
• Volume: 358.75
• Hydrophobic surface: 561.846
• Hydrophilic surface: 133.581

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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