IBS-ZINC02226286

MMsINC code: MMs01808650

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃
• SMILES: OC(=O)C(C(CC(=O)Nc1nn(cc1)-c1ccccc1)C)CCCC
• InChI: InChI=1/C19H25N3O3/c1-3-4-10-16(19(24)25)14(2)13-18(23)20-17-11-12-22(21-17)15-8-6-5-7-9-15/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,25)(H,20,21,23)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=62.6659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.427 g/mol
• logS: -4.27624
• SlogP: 3.728
• Reactive groups: 0

Topological Properties

• Globularity: 0.0241246
• Sterimol/B1: 2.42206
• Sterimol/B2: 2.95439
• Sterimol/B3: 3.63766
• Sterimol/B4: 7.86831
• Sterimol/L: 20.4257

Surface and Volume Properties

• Accessible surface: 642.63
• Positive charged surface: 402.66
• Negative charged surface: 239.971
• Volume: 340.5
• Hydrophobic surface: 443.92
• Hydrophilic surface: 198.71

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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