SIAL-ZINC05318695

MMsINC code: MMs03929687

• Type: Neutral
• Formula: C₂₃H₂₀N₆O₄
• SMILES: O(CCCCC)c1ccc([N+](=O)[O-])cc1C(=O)NC1=Nc2n(C=C1C#N)c1c(n2)cccc1
• InChI: InChI=1/C23H20N6O4/c1-2-3-6-11-33-20-10-9-16(29(31)32)12-17(20)22(30)26-21-15(13-24)14-28-19-8-5-4-7-18(19)25-23(28)27-21/h4-5,7-10,12,14H,2-3,6,11H2,1H3,(H,25,26,27,30)

Potential Energy
Epot(MMFF94)=116.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.451 g/mol
• logS: -7.9608
• SlogP: 4.35158
• Reactive groups: 0

Topological Properties

• Globularity: 0.0069241
• Sterimol/B1: 2.37769
• Sterimol/B2: 2.38577
• Sterimol/B3: 2.5731
• Sterimol/B4: 12.8963
• Sterimol/L: 18.696

Surface and Volume Properties

• Accessible surface: 741.943
• Positive charged surface: 403.313
• Negative charged surface: 338.631
• Volume: 404
• Hydrophobic surface: 479.727
• Hydrophilic surface: 262.216

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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