PUBCHEM-ZINC05925306

MMsINC code: MMs03446052

• Type: Neutral
• Formula: C₂₃H₃₀N₄O₃
• SMILES: O=C(NC(C(CC)C)C(=O)Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)CN
• InChI: InChI=1/C23H30N4O3/c1-3-15(2)21(26-22(29)19-9-6-12-27(19)20(28)14-24)23(30)25-18-11-10-16-7-4-5-8-17(16)13-18/h4-5,7-8,10-11,13,15,19,21H,3,6,9,12,14,24H2,1-2H3,(H,25,30)(H,26,29)/t15-,19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=148.261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.518 g/mol
• logS: -5.19371
• SlogP: 2.2589
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361592
• Sterimol/B1: 1.9765
• Sterimol/B2: 2.54506
• Sterimol/B3: 4.80897
• Sterimol/B4: 8.88514
• Sterimol/L: 19.8373

Surface and Volume Properties

• Accessible surface: 704.507
• Positive charged surface: 481.153
• Negative charged surface: 213.544
• Volume: 404.25
• Hydrophobic surface: 542.705
• Hydrophilic surface: 161.802

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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