PUBCHEM-ZINC06912711

MMsINC code: MMs03902050

• Type: Ionized
• Formula: C₁₉H₂₄N₃O₄-
• SMILES: O=C(NC(C(C)C)C(=O)NCCC(=O)[O-])c1n(c2c(cc(cc2)C)c1)C
• InChI: InChI=1/C19H25N3O4/c1-11(2)17(19(26)20-8-7-16(23)24)21-18(25)15-10-13-9-12(3)5-6-14(13)22(15)4/h5-6,9-11,17H,7-8H2,1-4H3,(H,20,26)(H,21,25)(H,23,24)/p-1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=24.9486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.418 g/mol
• logS: -3.38329
• SlogP: 0.85652
• Reactive groups: 0

Topological Properties

• Globularity: 0.0762434
• Sterimol/B1: 2.79736
• Sterimol/B2: 4.08566
• Sterimol/B3: 4.72416
• Sterimol/B4: 7.82687
• Sterimol/L: 19.6169

Surface and Volume Properties

• Accessible surface: 644.399
• Positive charged surface: 395.895
• Negative charged surface: 243.101
• Volume: 351
• Hydrophobic surface: 452.446
• Hydrophilic surface: 191.953

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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