SIAL-ZINC02545153

MMsINC code: MMs03914391

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)COCc1ccccc1)C(O)=O
• InChI: InChI=1/C19H25N3O5/c1-19(2,3)27-18(25)21-16(17(23)24)9-15-10-22(12-20-15)13-26-11-14-7-5-4-6-8-14/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,21,25)(H,23,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=59.1896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.425 g/mol
• logS: -2.91396
• SlogP: 3.11057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506178
• Sterimol/B1: 2.75504
• Sterimol/B2: 2.8268
• Sterimol/B3: 4.85778
• Sterimol/B4: 8.65455
• Sterimol/L: 19.4933

Surface and Volume Properties

• Accessible surface: 697.394
• Positive charged surface: 468.406
• Negative charged surface: 228.988
• Volume: 361.375
• Hydrophobic surface: 485.396
• Hydrophilic surface: 211.998

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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