ENAMINE-ZINC06849771

MMsINC code: MMs01705462

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₄
• SMILES: O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C22H33N3O4/c1-14(2)24-22(28)23-12-17-8-10-18(11-9-17)21(27)29-13-20(26)25-19-7-5-6-15(3)16(19)4/h8-11,14-16,19H,5-7,12-13H2,1-4H3,(H,25,26)(H2,23,24,28)/t15-,16+,19-/m0/s1

Potential Energy
Epot(MMFF94)=35.1034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.523 g/mol
• logS: -4.76908
• SlogP: 3.2583
• Reactive groups: 1

Topological Properties

• Globularity: 0.030986
• Sterimol/B1: 3.13842
• Sterimol/B2: 4.28261
• Sterimol/B3: 4.45034
• Sterimol/B4: 5.0053
• Sterimol/L: 23.5847

Surface and Volume Properties

• Accessible surface: 748.444
• Positive charged surface: 520.658
• Negative charged surface: 227.787
• Volume: 406.625
• Hydrophobic surface: 532.304
• Hydrophilic surface: 216.14

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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