IBS-ZINC02137943

MMsINC code: MMs01794253

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅
• SMILES: O=C1N(C(CC(C)C)C(=O)NC(CC(C)C)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C20H27N3O5/c1-11(2)9-15(19(26)27)21-17(24)16(10-12(3)4)23-18(25)13-7-5-6-8-14(13)22-20(23)28/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,21,24)(H,22,28)(H,26,27)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=60.3278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.452 g/mol
• logS: -5.11916
• SlogP: 2.7045
• Reactive groups: 0

Topological Properties

• Globularity: 0.194142
• Sterimol/B1: 2.4636
• Sterimol/B2: 4.01099
• Sterimol/B3: 6.72332
• Sterimol/B4: 7.38171
• Sterimol/L: 16.4393

Surface and Volume Properties

• Accessible surface: 650.033
• Positive charged surface: 407.624
• Negative charged surface: 242.409
• Volume: 371.375
• Hydrophobic surface: 404.186
• Hydrophilic surface: 245.847

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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