BACHEM-ZINC04899508

MMsINC code: MMs00484962

• Type: Neutral
• Formula: C₂₁H₃₄N₄O₃
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C(NC(=O)C(N)CC(C)C)CC(C)C
• InChI: InChI=1/C21H34N4O3/c1-13(2)10-16(22)20(27)25-18(11-14(3)4)21(28)24-17(19(23)26)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H2,23,26)(H,24,28)(H,25,27)/t16-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=110.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.528 g/mol
• logS: -4.85381
• SlogP: 1.10347
• Reactive groups: 0

Topological Properties

• Globularity: 0.22025
• Sterimol/B1: 2.44169
• Sterimol/B2: 5.2087
• Sterimol/B3: 6.08645
• Sterimol/B4: 10.0718
• Sterimol/L: 14.7268

Surface and Volume Properties

• Accessible surface: 698.847
• Positive charged surface: 464.902
• Negative charged surface: 233.945
• Volume: 399.875
• Hydrophobic surface: 442.641
• Hydrophilic surface: 256.206

Pharmacophoric Properties

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