CHEMSTAR-ZINC03067705

MMsINC code: MMs01082873

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C23H29N3O4/c1-23(2,3)30-22(29)26-19(15-17-12-8-5-9-13-17)21(28)25-18(20(24)27)14-16-10-6-4-7-11-16/h4-13,18-19H,14-15H2,1-3H3,(H2,24,27)(H,25,28)(H,26,29)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=108.583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.502 g/mol
• logS: -4.93143
• SlogP: 2.33514
• Reactive groups: 0

Topological Properties

• Globularity: 0.106555
• Sterimol/B1: 3.91523
• Sterimol/B2: 4.07255
• Sterimol/B3: 5.02366
• Sterimol/B4: 7.21786
• Sterimol/L: 15.8693

Surface and Volume Properties

• Accessible surface: 677.513
• Positive charged surface: 422.401
• Negative charged surface: 255.112
• Volume: 403.125
• Hydrophobic surface: 478.323
• Hydrophilic surface: 199.19

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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