CHEMSTAR-ZINC04507164

MMsINC code: MMs01113431

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₄
• SMILES: OC(=O)CCCC(=O)Nc1ccc(cc1)/C(=N/NC(=O)Cc1n(ccc1)C)/C
• InChI: InChI=1/C20H24N4O4/c1-14(22-23-19(26)13-17-5-4-12-24(17)2)15-8-10-16(11-9-15)21-18(25)6-3-7-20(27)28/h4-5,8-12H,3,6-7,13H2,1-2H3,(H,21,25)(H,23,26)(H,27,28)/b22-14-

Potential Energy
Epot(MMFF94)=110.428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.436 g/mol
• logS: -2.55947
• SlogP: 2.66057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339601
• Sterimol/B1: 1.97441
• Sterimol/B2: 3.68049
• Sterimol/B3: 4.38846
• Sterimol/B4: 8.09654
• Sterimol/L: 22.8595

Surface and Volume Properties

• Accessible surface: 708.804
• Positive charged surface: 462.414
• Negative charged surface: 246.39
• Volume: 367.875
• Hydrophobic surface: 488.136
• Hydrophilic surface: 220.668

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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