IBS-ZINC02323900

MMsINC code: MMs01832341

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₄
• SMILES: O=C1N(N=Nc2c1cccc2)C(CC(C)C)C(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C19H26N4O4/c1-5-12(4)16(19(26)27)20-17(24)15(10-11(2)3)23-18(25)13-8-6-7-9-14(13)21-22-23/h6-9,11-12,15-16H,5,10H2,1-4H3,(H,20,24)(H,26,27)/t12-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=88.0923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.441 g/mol
• logS: -4.72852
• SlogP: 3.1713
• Reactive groups: 0

Topological Properties

• Globularity: 0.17018
• Sterimol/B1: 2.53334
• Sterimol/B2: 2.92818
• Sterimol/B3: 7.45899
• Sterimol/B4: 7.48628
• Sterimol/L: 16.3619

Surface and Volume Properties

• Accessible surface: 642.876
• Positive charged surface: 379.95
• Negative charged surface: 262.926
• Volume: 359.75
• Hydrophobic surface: 439.488
• Hydrophilic surface: 203.388

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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