PUBCHEM-ZINC06910732

MMsINC code: MMs03900610

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C(C)C)C(CC)C
• InChI: InChI=1/C22H31N3O4/c1-7-14(5)19(22(28)29)24-21(27)18(12(2)3)23-20(26)17-11-15-10-13(4)8-9-16(15)25(17)6/h8-12,14,18-19H,7H2,1-6H3,(H,23,26)(H,24,27)(H,28,29)/t14-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=80.089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.507 g/mol
• logS: -4.48689
• SlogP: 3.21582
• Reactive groups: 0

Topological Properties

• Globularity: 0.0534324
• Sterimol/B1: 3.04678
• Sterimol/B2: 4.41473
• Sterimol/B3: 5.46619
• Sterimol/B4: 6.01672
• Sterimol/L: 19.709

Surface and Volume Properties

• Accessible surface: 694.279
• Positive charged surface: 441.206
• Negative charged surface: 247.269
• Volume: 401
• Hydrophobic surface: 495.432
• Hydrophilic surface: 198.847

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