IBS-ZINC04044769

MMsINC code: MMs01877580

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₄
• SMILES: O=C1N2C(C3CC(CN(C3)C(=O)NC(C(CC)C)C(O)=O)C2)=CC=C1
• InChI: InChI=1/C18H25N3O4/c1-3-11(2)16(17(23)24)19-18(25)20-8-12-7-13(10-20)14-5-4-6-15(22)21(14)9-12/h4-6,11-13,16H,3,7-10H2,1-2H3,(H,19,25)(H,23,24)/t11-,12-,13+,16+/m1/s1

Potential Energy
Epot(MMFF94)=47.9814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.415 g/mol
• logS: -2.36502
• SlogP: 1.4293
• Reactive groups: 0

Topological Properties

• Globularity: 0.206982
• Sterimol/B1: 3.17739
• Sterimol/B2: 3.95102
• Sterimol/B3: 4.61922
• Sterimol/B4: 7.4745
• Sterimol/L: 12.1241

Surface and Volume Properties

• Accessible surface: 537.64
• Positive charged surface: 369.918
• Negative charged surface: 167.723
• Volume: 327.875
• Hydrophobic surface: 363.112
• Hydrophilic surface: 174.528

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1