IBS-ZINC00488542

MMsINC code: MMs01737484

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃
• SMILES: O(C(=O)C(NC(=O)NC1CCCCC1)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C19H25N3O3/c1-25-18(23)17(22-19(24)21-14-7-3-2-4-8-14)11-13-12-20-16-10-6-5-9-15(13)16/h5-6,9-10,12,14,17,20H,2-4,7-8,11H2,1H3,(H2,21,22,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=30.0046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.427 g/mol
• logS: -3.60291
• SlogP: 2.88387
• Reactive groups: 1

Topological Properties

• Globularity: 0.140687
• Sterimol/B1: 2.05896
• Sterimol/B2: 3.91691
• Sterimol/B3: 4.16609
• Sterimol/B4: 11.6388
• Sterimol/L: 13.8492

Surface and Volume Properties

• Accessible surface: 623.136
• Positive charged surface: 447.51
• Negative charged surface: 172.847
• Volume: 339.375
• Hydrophobic surface: 508.826
• Hydrophilic surface: 114.31

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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