NCID-ZINC01607694

MMsINC code: MMs02259384

• Type: Neutral
• Formula: C₁₆H₂₄N₄O₄
• SMILES: Oc1ccc(cc1)CC(CC(=O)C(N)CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C16H24N4O4/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20)/t11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=15.2694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.392 g/mol
• logS: -1.43899
• SlogP: 0.18524
• Reactive groups: 1

Topological Properties

• Globularity: 0.0419567
• Sterimol/B1: 3.13923
• Sterimol/B2: 3.29977
• Sterimol/B3: 4.09769
• Sterimol/B4: 5.79506
• Sterimol/L: 20.3884

Surface and Volume Properties

• Accessible surface: 605.068
• Positive charged surface: 419.428
• Negative charged surface: 185.639
• Volume: 322.375
• Hydrophobic surface: 277.44
• Hydrophilic surface: 327.628

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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