ENAMINE-ZINC03460255

MMsINC code: MMs01456821

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCC(CC2)C)C(=O)NC1(C)c1ccccc1
• InChI: InChI=1/C19H25N3O3/c1-13-8-10-15(11-9-13)20-16(23)12-22-17(24)19(2,21-18(22)25)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,20,23)(H,21,25)/t13-,15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=43.0941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.427 g/mol
• logS: -4.28853
• SlogP: 2.46
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697767
• Sterimol/B1: 3.58345
• Sterimol/B2: 3.96476
• Sterimol/B3: 4.28811
• Sterimol/B4: 6.47276
• Sterimol/L: 16.3943

Surface and Volume Properties

• Accessible surface: 608.577
• Positive charged surface: 408.708
• Negative charged surface: 199.869
• Volume: 337.625
• Hydrophobic surface: 451.488
• Hydrophilic surface: 157.089

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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