NCID-ZINC05706613

MMsINC code: MMs02487336

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C19H29N3O4/c1-4-8-15(18(24)21-16(17(20)23)11-13(2)3)22-19(25)26-12-14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,4,8,11-12H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=55.9558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.458 g/mol
• logS: -4.66258
• SlogP: 2.3641
• Reactive groups: 0

Topological Properties

• Globularity: 0.0929286
• Sterimol/B1: 1.98313
• Sterimol/B2: 3.80857
• Sterimol/B3: 5.8741
• Sterimol/B4: 9.56306
• Sterimol/L: 18.6744

Surface and Volume Properties

• Accessible surface: 686.005
• Positive charged surface: 455.375
• Negative charged surface: 230.63
• Volume: 365
• Hydrophobic surface: 452.514
• Hydrophilic surface: 233.491

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