SIAL-ZINC05274020

MMsINC code: MMs03927442

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₄
• SMILES: O=C1N(C)\C(=C/c2ccccc2)\C(=O)NCC(=O)N(C)C(C)C(=O)NC1CC(C)C
• InChI: InChI=1/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12+/t15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=269.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.506 g/mol
• logS: -4.44358
• SlogP: 0.9935
• Reactive groups: 0

Topological Properties

• Globularity: 0.408161
• Sterimol/B1: 2.095
• Sterimol/B2: 2.87155
• Sterimol/B3: 7.70274
• Sterimol/B4: 8.86137
• Sterimol/L: 13.9266

Surface and Volume Properties

• Accessible surface: 596.448
• Positive charged surface: 404.103
• Negative charged surface: 192.344
• Volume: 394
• Hydrophobic surface: 440.081
• Hydrophilic surface: 156.367

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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