IBS-ZINC04808345

MMsINC code: MMs01894742

• 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)=8.63555 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: 0.0510193
• Sterimol/B1: 2.22908
• Sterimol/B2: 4.01759
• Sterimol/B3: 4.03158
• Sterimol/B4: 8.93928
• Sterimol/L: 15.9117

Surface and Volume Properties

• Accessible surface: 610.535
• Positive charged surface: 400.38
• Negative charged surface: 210.155
• Volume: 320.25
• Hydrophobic surface: 423.997
• Hydrophilic surface: 186.538

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