PUBCHEM-ZINC04670300

MMsINC code: MMs03150900

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₃
• SMILES: O(CC)c1ccc(N2C(c3n(CC2=O)ccc3)C(=O)NC2CCCCC2C)cc1
• InChI: InChI=1/C23H29N3O3/c1-3-29-18-12-10-17(11-13-18)26-21(27)15-25-14-6-9-20(25)22(26)23(28)24-19-8-5-4-7-16(19)2/h6,9-14,16,19,22H,3-5,7-8,15H2,1-2H3,(H,24,28)/t16-,19+,22+/m0/s1

Potential Energy
Epot(MMFF94)=109.158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.503 g/mol
• logS: -4.11094
• SlogP: 4.0315
• Reactive groups: 0

Topological Properties

• Globularity: 0.0973445
• Sterimol/B1: 3.77755
• Sterimol/B2: 4.14095
• Sterimol/B3: 4.19139
• Sterimol/B4: 8.38198
• Sterimol/L: 16.7809

Surface and Volume Properties

• Accessible surface: 668.589
• Positive charged surface: 457.482
• Negative charged surface: 211.108
• Volume: 392.75
• Hydrophobic surface: 555.917
• Hydrophilic surface: 112.672

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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