IBS-ZINC02136538

MMsINC code: MMs01793984

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C23H25N3O4/c1-3-15(2)20(23(29)30)25-21(27)19(13-16-9-5-4-6-10-16)26-14-24-18-12-8-7-11-17(18)22(26)28/h4-12,14-15,19-20H,3,13H2,1-2H3,(H,25,27)(H,29,30)/t15-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=84.1542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.47 g/mol
• logS: -5.22549
• SlogP: 3.02897
• Reactive groups: 0

Topological Properties

• Globularity: 0.152881
• Sterimol/B1: 2.56544
• Sterimol/B2: 4.68372
• Sterimol/B3: 6.84756
• Sterimol/B4: 7.12942
• Sterimol/L: 16.2433

Surface and Volume Properties

• Accessible surface: 668.011
• Positive charged surface: 387.849
• Negative charged surface: 280.161
• Volume: 392.375
• Hydrophobic surface: 486.602
• Hydrophilic surface: 181.409

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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