IBS-ZINC02352780

MMsINC code: MMs01840903

• Type: Neutral
• Formula: C₂₁H₂₂N₄O₄
• SMILES: O=C1N(N=Nc2c1cccc2)CCCCCC(=O)NC(C(O)=O)c1ccccc1
• InChI: InChI=1/C21H22N4O4/c26-18(22-19(21(28)29)15-9-3-1-4-10-15)13-5-2-8-14-25-20(27)16-11-6-7-12-17(16)23-24-25/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,22,26)(H,28,29)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=82.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.431 g/mol
• logS: -4.17826
• SlogP: 3.7391
• Reactive groups: 0

Topological Properties

• Globularity: 0.0353921
• Sterimol/B1: 2.89325
• Sterimol/B2: 3.55515
• Sterimol/B3: 3.87493
• Sterimol/B4: 6.40693
• Sterimol/L: 22.6974

Surface and Volume Properties

• Accessible surface: 695.218
• Positive charged surface: 405.371
• Negative charged surface: 289.847
• Volume: 369.75
• Hydrophobic surface: 545.55
• Hydrophilic surface: 149.668

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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