IBS-ZINC00056768

MMsINC code: MMs01729087

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=56.6686 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: 0.0640834
• Sterimol/B1: 3.28207
• Sterimol/B2: 3.35348
• Sterimol/B3: 3.56998
• Sterimol/B4: 6.5586
• Sterimol/L: 15.5727

Surface and Volume Properties

• Accessible surface: 536.018
• Positive charged surface: 329.382
• Negative charged surface: 203.6
• Volume: 284.25
• Hydrophobic surface: 346.184
• Hydrophilic surface: 189.834

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