PUBCHEM-ZINC05501085

MMsINC code: MMs03288616

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H24N4O5/c1-12(2)16(18(25)26)23-17(24)15(8-14-9-20-11-21-14)22-19(27)28-10-13-6-4-3-5-7-13/h3-7,9,11-12,15-16H,8,10H2,1-2H3,(H,20,21)(H,22,27)(H,23,24)(H,25,26)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=66.6525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.424 g/mol
• logS: -3.0935
• SlogP: 1.73897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0809896
• Sterimol/B1: 2.5133
• Sterimol/B2: 2.9289
• Sterimol/B3: 5.69922
• Sterimol/B4: 7.85564
• Sterimol/L: 18.2491

Surface and Volume Properties

• Accessible surface: 652.487
• Positive charged surface: 428.156
• Negative charged surface: 224.33
• Volume: 364.5
• Hydrophobic surface: 418.077
• Hydrophilic surface: 234.41

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: 1