IBS-ZINC05248662

MMsINC code: MMs01934543

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₃
• SMILES: OC1=C(C(=O)c2n3c(nc2C)C(=CC=C3)C)C(N(CCN(C)C)C1=O)c1ccccc1
• InChI: InChI=1/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20,30H,13-14H2,1-4H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=95.9952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.497 g/mol
• logS: -3.47459
• SlogP: 3.31452
• Reactive groups: 1

Topological Properties

• Globularity: 0.144753
• Sterimol/B1: 2.7913
• Sterimol/B2: 3.21196
• Sterimol/B3: 6.87146
• Sterimol/B4: 9.37075
• Sterimol/L: 16.7522

Surface and Volume Properties

• Accessible surface: 689.104
• Positive charged surface: 449.523
• Negative charged surface: 239.581
• Volume: 406.75
• Hydrophobic surface: 579.522
• Hydrophilic surface: 109.582

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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