BACHEM-ZINC02569806

MMsINC code: MMs00484414

• Type: Neutral
• Formula: C₁₉H₃₂N₄O₂
• SMILES: O=C(Nc1ccccc1)C(NC(=O)C(NCCN)C(C)C)CC(C)C
• InChI: InChI=1/C19H32N4O2/c1-13(2)12-16(18(24)22-15-8-6-5-7-9-15)23-19(25)17(14(3)4)21-11-10-20/h5-9,13-14,16-17,21H,10-12,20H2,1-4H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=106.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.491 g/mol
• logS: -3.50801
• SlogP: 1.7289
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690712
• Sterimol/B1: 2.0848
• Sterimol/B2: 2.7882
• Sterimol/B3: 4.52035
• Sterimol/B4: 9.53862
• Sterimol/L: 18.7763

Surface and Volume Properties

• Accessible surface: 661.446
• Positive charged surface: 468.132
• Negative charged surface: 193.314
• Volume: 368
• Hydrophobic surface: 477.166
• Hydrophilic surface: 184.28

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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