CHEMDIV-ZINC04591391

MMsINC code: MMs00938600

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₅
• SMILES: O=C1N(CCCCCC(=O)NC2CCC(CC2)C)C(=O)Nc2c1ccc(c2)C(OC)=O
• InChI: InChI=1/C23H31N3O5/c1-15-7-10-17(11-8-15)24-20(27)6-4-3-5-13-26-21(28)18-12-9-16(22(29)31-2)14-19(18)25-23(26)30/h9,12,14-15,17H,3-8,10-11,13H2,1-2H3,(H,24,27)(H,25,30)/t15-,17-

Potential Energy
Epot(MMFF94)=32.0145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.517 g/mol
• logS: -4.8598
• SlogP: 3.7162
• Reactive groups: 0

Topological Properties

• Globularity: 0.0311511
• Sterimol/B1: 2.79787
• Sterimol/B2: 3.8394
• Sterimol/B3: 4.44221
• Sterimol/B4: 6.48154
• Sterimol/L: 25.7178

Surface and Volume Properties

• Accessible surface: 767.747
• Positive charged surface: 568.163
• Negative charged surface: 199.584
• Volume: 414.75
• Hydrophobic surface: 571.591
• Hydrophilic surface: 196.156

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1