ASINEX-ZINC04355603

MMsINC code: MMs00326993

• Type: Neutral
• Formula: C₁₈H₃₂N₄O₅
• SMILES: O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C18H32N4O5/c1-10(2)13(16(25)20-11(3)14(19)23)21-15(24)12-8-7-9-22(12)17(26)27-18(4,5)6/h10-13H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)/t11-,12+,13-/m1/s1

Potential Energy
Epot(MMFF94)=81.9839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.477 g/mol
• logS: -2.94961
• SlogP: 0.5167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966387
• Sterimol/B1: 2.78572
• Sterimol/B2: 3.98288
• Sterimol/B3: 4.06843
• Sterimol/B4: 8.23232
• Sterimol/L: 17.7401

Surface and Volume Properties

• Accessible surface: 680.221
• Positive charged surface: 482.044
• Negative charged surface: 198.177
• Volume: 375.875
• Hydrophobic surface: 412.764
• Hydrophilic surface: 267.457

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