ENAMINE-ZINC03600962

MMsINC code: MMs01521165

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃
• SMILES: O=C1N(CC(=O)NC(CC)CC)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C19H25N3O3/c1-3-14(4-2)20-16(23)12-22-17(24)19(21-18(22)25)11-7-9-13-8-5-6-10-15(13)19/h5-6,8,10,14H,3-4,7,9,11-12H2,1-2H3,(H,20,23)(H,21,25)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=42.3557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.427 g/mol
• logS: -3.93378
• SlogP: 2.38627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855996
• Sterimol/B1: 2.86758
• Sterimol/B2: 3.65198
• Sterimol/B3: 5.05523
• Sterimol/B4: 5.81126
• Sterimol/L: 16.5407

Surface and Volume Properties

• Accessible surface: 596.275
• Positive charged surface: 394.283
• Negative charged surface: 201.992
• Volume: 336
• Hydrophobic surface: 447.735
• Hydrophilic surface: 148.54

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