ENAMINE-ZINC06849995

MMsINC code: MMs01705568

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₄
• SMILES: O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C24H29N3O4/c1-16(2)26-24(30)25-14-17-10-12-19(13-11-17)23(29)31-15-22(28)27-21-9-5-7-18-6-3-4-8-20(18)21/h3-4,6,8,10-13,16,21H,5,7,9,14-15H2,1-2H3,(H,27,28)(H2,25,26,30)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=49.7005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.513 g/mol
• logS: -5.24971
• SlogP: 3.60667
• Reactive groups: 1

Topological Properties

• Globularity: 0.0453297
• Sterimol/B1: 4.19682
• Sterimol/B2: 4.22927
• Sterimol/B3: 4.76532
• Sterimol/B4: 4.79191
• Sterimol/L: 23.4339

Surface and Volume Properties

• Accessible surface: 770.939
• Positive charged surface: 512.755
• Negative charged surface: 258.185
• Volume: 417.625
• Hydrophobic surface: 584.361
• Hydrophilic surface: 186.578

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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