IBS-ZINC02586868

MMsINC code: MMs01869529

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: O=C1C(C(=O)c2ccncc2)C(N(CCCN(C)C)C1=O)c1ccc(cc1)C(OC)=O
• InChI: InChI=1/C23H25N3O5/c1-25(2)13-4-14-26-19(15-5-7-17(8-6-15)23(30)31-3)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,18-19H,4,13-14H2,1-3H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=86.3537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.469 g/mol
• logS: -2.98419
• SlogP: 1.8669
• Reactive groups: 0

Topological Properties

• Globularity: 0.142321
• Sterimol/B1: 4.01604
• Sterimol/B2: 5.08545
• Sterimol/B3: 7.39907
• Sterimol/B4: 8.97082
• Sterimol/L: 16.4668

Surface and Volume Properties

• Accessible surface: 723.432
• Positive charged surface: 520.45
• Negative charged surface: 202.982
• Volume: 402.125
• Hydrophobic surface: 566.773
• Hydrophilic surface: 156.659

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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