NCID-ZINC01579352

MMsINC code: MMs02237173

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C18H23N3O5/c1-18(2,3)26-17(25)20-10-15(22)21-14(16(23)24)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9,14,19H,8,10H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=62.3116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.398 g/mol
• logS: -3.10924
• SlogP: 1.80447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0810165
• Sterimol/B1: 3.4915
• Sterimol/B2: 4.28686
• Sterimol/B3: 4.71702
• Sterimol/B4: 8.11361
• Sterimol/L: 15.7991

Surface and Volume Properties

• Accessible surface: 632.788
• Positive charged surface: 399.429
• Negative charged surface: 230.496
• Volume: 339.5
• Hydrophobic surface: 366.025
• Hydrophilic surface: 266.763

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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