NCID-ZINC04760734

MMsINC code: MMs02401491

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C22H27N3O4/c1-2-9-18(25-22(28)29-15-17-12-7-4-8-13-17)21(27)24-19(20(23)26)14-16-10-5-3-6-11-16/h3-8,10-13,18-19H,2,9,14-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=72.9133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -4.93253
• SlogP: 2.56067
• Reactive groups: 0

Topological Properties

• Globularity: 0.131643
• Sterimol/B1: 1.99579
• Sterimol/B2: 3.25115
• Sterimol/B3: 7.05042
• Sterimol/B4: 10.0417
• Sterimol/L: 17.5793

Surface and Volume Properties

• Accessible surface: 717.144
• Positive charged surface: 444.698
• Negative charged surface: 272.446
• Volume: 390.5
• Hydrophobic surface: 525.261
• Hydrophilic surface: 191.883

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