ENAMINE-ZINC04927789

MMsINC code: MMs01565590

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₅
• SMILES: O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)NC(=O)NC1CCCCC1)C
• InChI: InChI=1/C19H25N3O5/c1-12(17(24)22-19(26)21-15-8-4-3-5-9-15)27-18(25)14-7-6-10-16(11-14)20-13(2)23/h6-7,10-12,15H,3-5,8-9H2,1-2H3,(H,20,23)(H2,21,22,24,26)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=51.92 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.425 g/mol
• logS: -4.17551
• SlogP: 2.3488
• Reactive groups: 0

Topological Properties

• Globularity: 0.049682
• Sterimol/B1: 2.13874
• Sterimol/B2: 2.47078
• Sterimol/B3: 6.22762
• Sterimol/B4: 6.76988
• Sterimol/L: 21.7509

Surface and Volume Properties

• Accessible surface: 679.744
• Positive charged surface: 445.886
• Negative charged surface: 233.858
• Volume: 354.75
• Hydrophobic surface: 491.326
• Hydrophilic surface: 188.418

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1