PUBCHEM-ZINC01721813

MMsINC code: MMs02819322

• Type: Neutral
• Formula: C₁₈H₁₈N₆O₄
• SMILES: O=C1N=C(Nc2ncc(nc12)CCN(C)c1ccc(cc1)C(O)=O)NC(=O)C
• InChI: InChI=1/C18H18N6O4/c1-10(25)20-18-22-15-14(16(26)23-18)21-12(9-19-15)7-8-24(2)13-5-3-11(4-6-13)17(27)28/h3-6,9H,7-8H2,1-2H3,(H,27,28)(H2,19,20,22,23,25,26)

Potential Energy
Epot(MMFF94)=93.0112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.38 g/mol
• logS: -2.25434
• SlogP: 0.91147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0232895
• Sterimol/B1: 2.99918
• Sterimol/B2: 3.67055
• Sterimol/B3: 4.65391
• Sterimol/B4: 6.62456
• Sterimol/L: 19.7262

Surface and Volume Properties

• Accessible surface: 631.351
• Positive charged surface: 417.91
• Negative charged surface: 213.44
• Volume: 337.875
• Hydrophobic surface: 352.002
• Hydrophilic surface: 279.349

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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