ASINEX-ZINC04574707

MMsINC code: MMs00353046

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=62.5479 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: 0.0373193
• Sterimol/B1: 2.35804
• Sterimol/B2: 3.42377
• Sterimol/B3: 4.59085
• Sterimol/B4: 6.71352
• Sterimol/L: 22.4266

Surface and Volume Properties

• Accessible surface: 718.936
• Positive charged surface: 463.331
• Negative charged surface: 255.605
• Volume: 379.625
• Hydrophobic surface: 435.724
• Hydrophilic surface: 283.212

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