PUBCHEM-ZINC03780014

MMsINC code: MMs03075854

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC)C(CC(C)C)CC(=O)NO
• InChI: InChI=1/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=88.2215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.468 g/mol
• logS: -3.64817
• SlogP: 1.49897
• Reactive groups: 0

Topological Properties

• Globularity: 0.233826
• Sterimol/B1: 2.35764
• Sterimol/B2: 4.08105
• Sterimol/B3: 6.51269
• Sterimol/B4: 9.28139
• Sterimol/L: 14.256

Surface and Volume Properties

• Accessible surface: 650.819
• Positive charged surface: 444.958
• Negative charged surface: 202.791
• Volume: 375.125
• Hydrophobic surface: 403.237
• Hydrophilic surface: 247.582

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1