AURORAFEINCHEMIE-ZINC06597551

MMsINC code: MMs00477109

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O=C1N(CC(=O)NC(Cc2c3c([nH]c2)cccc3)C(OC)=O)C(=O)C2C1CC=CC2
• InChI: InChI=1/C22H23N3O5/c1-30-22(29)18(10-13-11-23-17-9-5-4-6-14(13)17)24-19(26)12-25-20(27)15-7-2-3-8-16(15)21(25)28/h2-6,9,11,15-16,18,23H,7-8,10,12H2,1H3,(H,24,26)/t15-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=61.5792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -2.82474
• SlogP: 1.31937
• Reactive groups: 0

Topological Properties

• Globularity: 0.124491
• Sterimol/B1: 2.04774
• Sterimol/B2: 3.3013
• Sterimol/B3: 5.81241
• Sterimol/B4: 10.9906
• Sterimol/L: 16.0513

Surface and Volume Properties

• Accessible surface: 686.636
• Positive charged surface: 445.195
• Negative charged surface: 237.475
• Volume: 380
• Hydrophobic surface: 485.524
• Hydrophilic surface: 201.112

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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