NCID-ZINC05023965

MMsINC code: MMs02429482

• Type: Neutral
• Formula: C₂₈H₃₆N₄O₄
• SMILES: O=C1NC(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C28H36N4O4/c1-17(2)23-27(35)30-21(15-19-11-7-5-8-12-19)25(33)29-22(16-20-13-9-6-10-14-20)26(34)31-24(18(3)4)28(36)32-23/h5-14,17-18,21-24H,15-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t21-,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=236.181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.62 g/mol
• logS: -5.5499
• SlogP: 1.73654
• Reactive groups: 0

Topological Properties

• Globularity: 0.0986724
• Sterimol/B1: 2.14196
• Sterimol/B2: 3.02969
• Sterimol/B3: 4.28276
• Sterimol/B4: 13.1535
• Sterimol/L: 15.7791

Surface and Volume Properties

• Accessible surface: 713.252
• Positive charged surface: 449.358
• Negative charged surface: 263.894
• Volume: 485.375
• Hydrophobic surface: 567.863
• Hydrophilic surface: 145.389

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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