ENAMINE-ZINC03527640

MMsINC code: MMs01492182

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₄
• SMILES: O=C1N(CC(=O)NC(=O)NC2CCCCC2)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C21H26N4O4/c26-17(23-19(28)22-15-9-2-1-3-10-15)13-25-18(27)21(24-20(25)29)12-6-8-14-7-4-5-11-16(14)21/h4-5,7,11,15H,1-3,6,8-10,12-13H2,(H,24,29)(H2,22,23,26,28)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=26.8609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.463 g/mol
• logS: -4.57549
• SlogP: 2.23997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369405
• Sterimol/B1: 3.02681
• Sterimol/B2: 3.25909
• Sterimol/B3: 5.09355
• Sterimol/B4: 6.70746
• Sterimol/L: 20.2894

Surface and Volume Properties

• Accessible surface: 666.847
• Positive charged surface: 445.895
• Negative charged surface: 220.951
• Volume: 369.5
• Hydrophobic surface: 488.211
• Hydrophilic surface: 178.636

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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