CHEMDIV-ZINC04571352

MMsINC code: MMs00938079

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₃
• SMILES: O=C(NCC(=O)NC(CC)(C(=O)NC1CCCCC1)C)c1ccccc1
• InChI: InChI=1/C20H29N3O3/c1-3-20(2,19(26)22-16-12-8-5-9-13-16)23-17(24)14-21-18(25)15-10-6-4-7-11-15/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=79.7094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.47 g/mol
• logS: -4.20348
• SlogP: 2.1502
• Reactive groups: 0

Topological Properties

• Globularity: 0.050885
• Sterimol/B1: 2.09751
• Sterimol/B2: 2.71965
• Sterimol/B3: 5.91453
• Sterimol/B4: 7.03398
• Sterimol/L: 20.2875

Surface and Volume Properties

• Accessible surface: 664.217
• Positive charged surface: 442.872
• Negative charged surface: 221.345
• Volume: 364.75
• Hydrophobic surface: 537.452
• Hydrophilic surface: 126.765

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