NCID-ZINC03872258

MMsINC code: MMs02381464

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)CN)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C19H28N4O5/c1-12(2)8-15(19(27)28)23-18(26)14(9-13-6-4-3-5-7-13)22-17(25)11-21-16(24)10-20/h3-7,12,14-15H,8-11,20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=106.855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.456 g/mol
• logS: -3.18424
• SlogP: -0.59573
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697622
• Sterimol/B1: 2.31881
• Sterimol/B2: 4.99259
• Sterimol/B3: 5.90859
• Sterimol/B4: 6.05905
• Sterimol/L: 18.9819

Surface and Volume Properties

• Accessible surface: 684.089
• Positive charged surface: 456.707
• Negative charged surface: 227.382
• Volume: 378.625
• Hydrophobic surface: 383.707
• Hydrophilic surface: 300.382

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0