ASINEX-ZINC04411349

MMsINC code: MMs00333462

• Type: Neutral
• Formula: C₂₁H₃₈N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C21H38N4O5/c1-12(2)11-14(23-20(29)30-21(5,6)7)18(27)24-16(13(3)4)19(28)25-10-8-9-15(25)17(22)26/h12-16H,8-11H2,1-7H3,(H2,22,26)(H,23,29)(H,24,27)/t14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=118.317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.558 g/mol
• logS: -4.18182
• SlogP: 1.5429
• Reactive groups: 0

Topological Properties

• Globularity: 0.132722
• Sterimol/B1: 2.01028
• Sterimol/B2: 5.14632
• Sterimol/B3: 5.15807
• Sterimol/B4: 9.04241
• Sterimol/L: 17.8744

Surface and Volume Properties

• Accessible surface: 724.021
• Positive charged surface: 510.014
• Negative charged surface: 214.008
• Volume: 424.5
• Hydrophobic surface: 444.173
• Hydrophilic surface: 279.848

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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