IBS-ZINC02128124

MMsINC code: MMs01791935

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C23H25N3O4/c1-3-15(2)20(26-14-24-18-12-8-7-11-17(18)22(26)28)21(27)25-19(23(29)30)13-16-9-5-4-6-10-16/h4-12,14-15,19-20H,3,13H2,1-2H3,(H,25,27)(H,29,30)/t15-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=114.444 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: 0.202806
• Sterimol/B1: 2.91013
• Sterimol/B2: 3.31785
• Sterimol/B3: 6.54318
• Sterimol/B4: 7.85261
• Sterimol/L: 14.9741

Surface and Volume Properties

• Accessible surface: 650.132
• Positive charged surface: 375.084
• Negative charged surface: 275.047
• Volume: 385.625
• Hydrophobic surface: 479.136
• Hydrophilic surface: 170.996

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