PUBCHEM-ZINC03873576

MMsINC code: MMs03081977

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄
• SMILES: O=C(NC(CCc1ccccc1)C(=O)NC)C(CC(C)C)CC(=O)NO
• InChI: InChI=1/C19H29N3O4/c1-13(2)11-15(12-17(23)22-26)18(24)21-16(19(25)20-3)10-9-14-7-5-4-6-8-14/h4-8,13,15-16,26H,9-12H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=90.1721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.458 g/mol
• logS: -3.56004
• SlogP: 1.40777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0812216
• Sterimol/B1: 1.969
• Sterimol/B2: 3.29685
• Sterimol/B3: 5.13082
• Sterimol/B4: 9.49769
• Sterimol/L: 17.9363

Surface and Volume Properties

• Accessible surface: 648.425
• Positive charged surface: 436.324
• Negative charged surface: 212.101
• Volume: 363.375
• Hydrophobic surface: 433.559
• Hydrophilic surface: 214.866

Pharmacophoric Properties

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