IBS-ZINC05450813

MMsINC code: MMs01947563

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₃
• SMILES: OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)C(CC)C
• InChI: InChI=1/C18H24N2O3/c1-3-12(2)17(18(22)23)20-16(21)10-6-7-13-11-19-15-9-5-4-8-14(13)15/h4-5,8-9,11-12,17,19H,3,6-7,10H2,1-2H3,(H,20,21)(H,22,23)/t12-,17+/m0/s1

Potential Energy
Epot(MMFF94)=47.4963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.401 g/mol
• logS: -3.20788
• SlogP: 3.10607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0584923
• Sterimol/B1: 2.53609
• Sterimol/B2: 3.35801
• Sterimol/B3: 4.39887
• Sterimol/B4: 7.00337
• Sterimol/L: 16.9392

Surface and Volume Properties

• Accessible surface: 603.582
• Positive charged surface: 384.095
• Negative charged surface: 214.45
• Volume: 318.875
• Hydrophobic surface: 407.554
• Hydrophilic surface: 196.028

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