IBS-ZINC06658584

MMsINC code: MMs01959348

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₅
• SMILES: O=C1N(CC2CCC(CC2)C(=O)NC(C(CC)C)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C22H29N3O5/c1-3-13(2)18(21(28)29)24-19(26)15-10-8-14(9-11-15)12-25-20(27)16-6-4-5-7-17(16)23-22(25)30/h4-7,13-15,18H,3,8-12H2,1-2H3,(H,23,30)(H,24,26)(H,28,29)/t13-,14-,15+,18+/m1/s1

Potential Energy
Epot(MMFF94)=55.3311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.49 g/mol
• logS: -4.03502
• SlogP: 3.0962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0777411
• Sterimol/B1: 1.97768
• Sterimol/B2: 3.27722
• Sterimol/B3: 4.15846
• Sterimol/B4: 9.53476
• Sterimol/L: 16.9311

Surface and Volume Properties

• Accessible surface: 653.965
• Positive charged surface: 425.307
• Negative charged surface: 228.658
• Volume: 391.875
• Hydrophobic surface: 438.426
• Hydrophilic surface: 215.539

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