ENAMINE-ZINC04476050

MMsINC code: MMs01540149

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC1(C)c1ccccc1
• InChI: InChI=1/C19H25N3O3/c1-13-8-6-7-11-15(13)20-16(23)12-22-17(24)19(2,21-18(22)25)14-9-4-3-5-10-14/h3-5,9-10,13,15H,6-8,11-12H2,1-2H3,(H,20,23)(H,21,25)/t13-,15+,19+/m0/s1

Potential Energy
Epot(MMFF94)=45.6993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.427 g/mol
• logS: -3.97508
• SlogP: 2.46
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775329
• Sterimol/B1: 2.50619
• Sterimol/B2: 2.50859
• Sterimol/B3: 4.9866
• Sterimol/B4: 6.52295
• Sterimol/L: 16.744

Surface and Volume Properties

• Accessible surface: 597.554
• Positive charged surface: 386.743
• Negative charged surface: 210.811
• Volume: 335.5
• Hydrophobic surface: 454.172
• Hydrophilic surface: 143.382

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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