NCID-ZINC01640095

MMsINC code: MMs02282182

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CCC)C(=O)N)C
• InChI: InChI=1/C16H23N3O4/c1-3-7-13(14(17)20)19-15(21)11(2)18-16(22)23-10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H2,17,20)(H,18,22)(H,19,21)/t11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=40.6586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.377 g/mol
• logS: -3.43037
• SlogP: 1.3379
• Reactive groups: 0

Topological Properties

• Globularity: 0.040136
• Sterimol/B1: 2.44665
• Sterimol/B2: 2.71605
• Sterimol/B3: 4.34131
• Sterimol/B4: 7.20046
• Sterimol/L: 19.0272

Surface and Volume Properties

• Accessible surface: 620.156
• Positive charged surface: 397.23
• Negative charged surface: 222.927
• Volume: 313.625
• Hydrophobic surface: 389.17
• Hydrophilic surface: 230.986

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