CHEMSTAR-ZINC03067706

MMsINC code: MMs01082874

• 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)=108.282 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: 0.183938
• Sterimol/B1: 4.35157
• Sterimol/B2: 5.20532
• Sterimol/B3: 5.47925
• Sterimol/B4: 5.9143
• Sterimol/L: 15.1929

Surface and Volume Properties

• Accessible surface: 682.572
• Positive charged surface: 426.085
• Negative charged surface: 256.486
• Volume: 406
• Hydrophobic surface: 489.999
• Hydrophilic surface: 192.573

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