PUBCHEM-ZINC05919368

MMsINC code: MMs03443542

• Type: Neutral
• Formula: C₂₃H₂₃N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)Nc1c2c(ccc1)cccc2)C)Cc1ccccc1
• InChI: InChI=1/C23H23N3O4/c1-15(21(27)25-20(22(28)29)14-16-8-3-2-4-9-16)24-23(30)26-19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15,20H,14H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30)/t15-,20+/m0/s1

Potential Energy
Epot(MMFF94)=92.2386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.454 g/mol
• logS: -5.63106
• SlogP: 3.16187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714356
• Sterimol/B1: 2.67517
• Sterimol/B2: 5.15469
• Sterimol/B3: 5.29187
• Sterimol/B4: 6.16543
• Sterimol/L: 18.1644

Surface and Volume Properties

• Accessible surface: 687.404
• Positive charged surface: 387.524
• Negative charged surface: 289.342
• Volume: 384.375
• Hydrophobic surface: 507.3
• Hydrophilic surface: 180.104

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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