IBS-ZINC02204393

MMsINC code: MMs01801837

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₄
• SMILES: O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)NCCCCCC(O)=O
• InChI: InChI=1/C18H24N4O4/c1-12(2)16(17(25)19-11-7-3-4-10-15(23)24)22-18(26)13-8-5-6-9-14(13)20-21-22/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,19,25)(H,23,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=70.4425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.414 g/mol
• logS: -3.14111
• SlogP: 2.9269
• Reactive groups: 0

Topological Properties

• Globularity: 0.0502854
• Sterimol/B1: 2.50085
• Sterimol/B2: 3.42356
• Sterimol/B3: 4.48444
• Sterimol/B4: 7.01096
• Sterimol/L: 21.2486

Surface and Volume Properties

• Accessible surface: 645.295
• Positive charged surface: 407.409
• Negative charged surface: 237.885
• Volume: 344.375
• Hydrophobic surface: 446.609
• Hydrophilic surface: 198.686

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