IBS-ZINC04085058

MMsINC code: MMs01879423

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₃
• SMILES: OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)C(CC)C
• InChI: InChI=1/C17H22N2O3/c1-3-11(2)16(17(21)22)19-15(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,16,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,16+/m0/s1

Potential Energy
Epot(MMFF94)=45.5317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.374 g/mol
• logS: -3.00611
• SlogP: 2.71597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768146
• Sterimol/B1: 2.57432
• Sterimol/B2: 2.85122
• Sterimol/B3: 4.64015
• Sterimol/B4: 7.06788
• Sterimol/L: 16.3287

Surface and Volume Properties

• Accessible surface: 572.866
• Positive charged surface: 354.842
• Negative charged surface: 213.217
• Volume: 302.375
• Hydrophobic surface: 377.893
• Hydrophilic surface: 194.973

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