IBS-ZINC02134744

MMsINC code: MMs01793704

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₅
• SMILES: O=C1N(C(CC(C)C)C(=O)NCCCC(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C18H23N3O5/c1-11(2)10-14(16(24)19-9-5-8-15(22)23)21-17(25)12-6-3-4-7-13(12)20-18(21)26/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,19,24)(H,20,26)(H,22,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=31.4998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.398 g/mol
• logS: -3.64343
• SlogP: 2.07
• Reactive groups: 0

Topological Properties

• Globularity: 0.088301
• Sterimol/B1: 2.25091
• Sterimol/B2: 2.7093
• Sterimol/B3: 5.26593
• Sterimol/B4: 8.18517
• Sterimol/L: 18.8476

Surface and Volume Properties

• Accessible surface: 622.613
• Positive charged surface: 395.079
• Negative charged surface: 227.535
• Volume: 337.625
• Hydrophobic surface: 383.575
• Hydrophilic surface: 239.038

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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