ASINEX-ZINC04697901

MMsINC code: MMs00361494

• Type: Neutral
• Formula: C₂₀H₂₇N₅O₄
• SMILES: O=C(NC1CCCCC1)C(=O)NN\C(=C/C(=O)Nc1ccccc1NC(=O)C)\C
• InChI: InChI=1/C20H27N5O4/c1-13(24-25-20(29)19(28)22-15-8-4-3-5-9-15)12-18(27)23-17-11-7-6-10-16(17)21-14(2)26/h6-7,10-12,15,24H,3-5,8-9H2,1-2H3,(H,21,26)(H,22,28)(H,23,27)(H,25,29)/b13-12-

Potential Energy
Epot(MMFF94)=119.579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.467 g/mol
• logS: -3.88872
• SlogP: 1.557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0300939
• Sterimol/B1: 2.13655
• Sterimol/B2: 2.86737
• Sterimol/B3: 4.19914
• Sterimol/B4: 9.53765
• Sterimol/L: 22.0679

Surface and Volume Properties

• Accessible surface: 716.541
• Positive charged surface: 467.246
• Negative charged surface: 249.295
• Volume: 382.625
• Hydrophobic surface: 544.645
• Hydrophilic surface: 171.896

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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