IBS-ZINC02282988

MMsINC code: MMs01823303

• Type: Neutral
• Formula: C₁₈H₂₀N₄O₃
• SMILES: O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C/c1[nH]c2c(n1)cccc2
• InChI: InChI=1/C18H20N4O3/c1-2-3-4-7-10-22-17(24)12(16(23)21-18(22)25)11-15-19-13-8-5-6-9-14(13)20-15/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,20)(H,21,23,25)/b12-11+

Potential Energy
Epot(MMFF94)=8.91611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.383 g/mol
• logS: -5.03127
• SlogP: 2.605
• Reactive groups: 0

Topological Properties

• Globularity: 0.0286856
• Sterimol/B1: 2.52011
• Sterimol/B2: 2.92672
• Sterimol/B3: 4.38982
• Sterimol/B4: 5.95771
• Sterimol/L: 20.6924

Surface and Volume Properties

• Accessible surface: 613.594
• Positive charged surface: 404.461
• Negative charged surface: 209.133
• Volume: 321.875
• Hydrophobic surface: 425.485
• Hydrophilic surface: 188.109

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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