PUBCHEM-ZINC06912796

MMsINC code: MMs03902153

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)Cc1ccccc1)C
• InChI: InChI=1/C23H25N3O4/c1-14-9-10-19-17(11-14)13-20(26(19)3)22(28)25-18(12-16-7-5-4-6-8-16)21(27)24-15(2)23(29)30/h4-11,13,15,18H,12H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=77.6869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.47 g/mol
• logS: -4.66675
• SlogP: 2.77629
• Reactive groups: 0

Topological Properties

• Globularity: 0.111097
• Sterimol/B1: 2.53006
• Sterimol/B2: 5.24814
• Sterimol/B3: 6.47521
• Sterimol/B4: 8.1453
• Sterimol/L: 18.4673

Surface and Volume Properties

• Accessible surface: 701.473
• Positive charged surface: 421.219
• Negative charged surface: 275.218
• Volume: 395.75
• Hydrophobic surface: 535.896
• Hydrophilic surface: 165.577

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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