ENAMINE-ZINC03362844

MMsINC code: MMs01396840

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₃
• SMILES: O=C1N(CC(=O)NC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H20N4O3/c1-10(2)19-15(22)9-21-16(23)14(20-17(21)24)7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,10,14,18H,7,9H2,1-2H3,(H,19,22)(H,20,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=23.961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.372 g/mol
• logS: -2.98075
• SlogP: 1.15537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0750226
• Sterimol/B1: 3.72561
• Sterimol/B2: 3.92785
• Sterimol/B3: 4.34259
• Sterimol/B4: 5.92524
• Sterimol/L: 17.1576

Surface and Volume Properties

• Accessible surface: 581.236
• Positive charged surface: 365.326
• Negative charged surface: 212.192
• Volume: 310.5
• Hydrophobic surface: 362.288
• Hydrophilic surface: 218.948

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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