IBS-ZINC00056769

MMsINC code: MMs01729089

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₃
• SMILES: OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)C(CC)C
• InChI: InChI=1/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/t10-,15-/m0/s1

Potential Energy
Epot(MMFF94)=61.9135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.347 g/mol
• logS: -3.12419
• SlogP: 2.32587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0666865
• Sterimol/B1: 2.83322
• Sterimol/B2: 4.17089
• Sterimol/B3: 4.25838
• Sterimol/B4: 5.10484
• Sterimol/L: 16.1474

Surface and Volume Properties

• Accessible surface: 538.087
• Positive charged surface: 341.489
• Negative charged surface: 192.959
• Volume: 283.625
• Hydrophobic surface: 352.436
• Hydrophilic surface: 185.651

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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