IBS-ZINC02131371

MMsINC code: MMs01792995

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)CCCCCC(=O)NC(C(O)=O)c1ccccc1
• InChI: InChI=1/C22H23N3O4/c26-19(24-20(22(28)29)16-9-3-1-4-10-16)13-5-2-8-14-25-15-23-18-12-7-6-11-17(18)21(25)27/h1,3-4,6-7,9-12,15,20H,2,5,8,13-14H2,(H,24,26)(H,28,29)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=62.0647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.443 g/mol
• logS: -4.40528
• SlogP: 3.4002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453997
• Sterimol/B1: 2.78593
• Sterimol/B2: 3.34592
• Sterimol/B3: 4.51431
• Sterimol/B4: 5.92729
• Sterimol/L: 22.468

Surface and Volume Properties

• Accessible surface: 704.633
• Positive charged surface: 435.749
• Negative charged surface: 268.885
• Volume: 377.125
• Hydrophobic surface: 521.894
• Hydrophilic surface: 182.739

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