CHEMSTAR-ZINC04017582

MMsINC code: MMs01088204

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₃
• SMILES: O=C1N(CCCCC1)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1/C21H31N3O3/c1-16(2)13-18(21(27)22-14-17-9-5-3-6-10-17)23-19(25)15-24-12-8-4-7-11-20(24)26/h3,5-6,9-10,16,18H,4,7-8,11-15H2,1-2H3,(H,22,27)(H,23,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=83.5199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.497 g/mol
• logS: -3.96565
• SlogP: 2.5027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0898231
• Sterimol/B1: 3.01329
• Sterimol/B2: 3.64895
• Sterimol/B3: 5.30318
• Sterimol/B4: 6.55831
• Sterimol/L: 18.1916

Surface and Volume Properties

• Accessible surface: 665.245
• Positive charged surface: 458.14
• Negative charged surface: 207.106
• Volume: 381.75
• Hydrophobic surface: 527.711
• Hydrophilic surface: 137.534

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