CHEMBRIDGE-ZINC04996965

MMsINC code: MMs00824171

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₃
• SMILES: O=C(NC(=O)NC(c1ccccc1)c1ccccc1)C(NC(=O)C)CCC
• InChI: InChI=1/C21H25N3O3/c1-3-10-18(22-15(2)25)20(26)24-21(27)23-19(16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14,18-19H,3,10H2,1-2H3,(H,22,25)(H2,23,24,26,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=59.6613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.449 g/mol
• logS: -4.75157
• SlogP: 3.0021
• Reactive groups: 0

Topological Properties

• Globularity: 0.145071
• Sterimol/B1: 2.07462
• Sterimol/B2: 5.06891
• Sterimol/B3: 6.26173
• Sterimol/B4: 7.72902
• Sterimol/L: 17.0975

Surface and Volume Properties

• Accessible surface: 678.539
• Positive charged surface: 412.057
• Negative charged surface: 266.481
• Volume: 366
• Hydrophobic surface: 540.817
• Hydrophilic surface: 137.722

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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