ASINEX-ZINC03087659

MMsINC code: MMs00285619

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C19H29N3O4/c1-12(2)10-15(17(20)23)21-18(24)16(13(3)4)22-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H2,20,23)(H,21,24)(H,22,25)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=65.3799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.458 g/mol
• logS: -4.34913
• SlogP: 2.22
• Reactive groups: 0

Topological Properties

• Globularity: 0.0456705
• Sterimol/B1: 2.9599
• Sterimol/B2: 4.08988
• Sterimol/B3: 4.73821
• Sterimol/B4: 6.80742
• Sterimol/L: 19.2937

Surface and Volume Properties

• Accessible surface: 667.841
• Positive charged surface: 428.88
• Negative charged surface: 238.96
• Volume: 363
• Hydrophobic surface: 430.555
• Hydrophilic surface: 237.286

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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