ASINEX-ZINC04574706

MMsINC code: MMs00353045

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NC(C(CC)C)C(=O)N)C
• InChI: InChI=1/C19H28N4O5/c1-4-12(2)16(17(20)25)23-18(26)13(3)22-15(24)10-21-19(27)28-11-14-8-6-5-7-9-14/h5-9,12-13,16H,4,10-11H2,1-3H3,(H2,20,25)(H,21,27)(H,22,24)(H,23,26)/t12-,13+,16-/m0/s1

Potential Energy
Epot(MMFF94)=62.2567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.456 g/mol
• logS: -3.80471
• SlogP: 0.7001
• Reactive groups: 0

Topological Properties

• Globularity: 0.040291
• Sterimol/B1: 2.58965
• Sterimol/B2: 2.61461
• Sterimol/B3: 5.21056
• Sterimol/B4: 6.48071
• Sterimol/L: 22.4744

Surface and Volume Properties

• Accessible surface: 724.327
• Positive charged surface: 464.943
• Negative charged surface: 259.384
• Volume: 379.125
• Hydrophobic surface: 434.538
• Hydrophilic surface: 289.789

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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