ENAMINE-ZINC03334467

MMsINC code: MMs01378844

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₄
• SMILES: O(C(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)CC(=O)N1CCCCCC1
• InChI: InChI=1/C21H27N3O4/c1-15(25)23-19(12-16-13-22-18-9-5-4-8-17(16)18)21(27)28-14-20(26)24-10-6-2-3-7-11-24/h4-5,8-9,13,19,22H,2-3,6-7,10-12,14H2,1H3,(H,23,25)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=88.4835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.464 g/mol
• logS: -3.32041
• SlogP: 2.16087
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482872
• Sterimol/B1: 2.16264
• Sterimol/B2: 2.8522
• Sterimol/B3: 4.08364
• Sterimol/B4: 10.4358
• Sterimol/L: 17.4757

Surface and Volume Properties

• Accessible surface: 666.824
• Positive charged surface: 454.954
• Negative charged surface: 207.25
• Volume: 372.5
• Hydrophobic surface: 533.989
• Hydrophilic surface: 132.835

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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