PUBCHEM-ZINC04213509

MMsINC code: MMs03101789

• Type: Neutral
• Formula: C₃₃H₃₄N₄O₂
• SMILES: O=C(NCc1cccnc1)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCC(CC1)C
• InChI: InChI=1/C33H34N4O2/c1-24-16-19-37(20-17-24)30-15-14-28(21-29(30)32(38)35-23-25-9-8-18-34-22-25)36-33(39)31(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-15,18,21-22,24,31H,16-17,19-20,23H2,1H3,(H,35,38)(H,36,39)

Potential Energy
Epot(MMFF94)=198.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.661 g/mol
• logS: -6.91147
• SlogP: 6.2849
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759998
• Sterimol/B1: 2.88542
• Sterimol/B2: 3.6066
• Sterimol/B3: 4.24639
• Sterimol/B4: 13.0302
• Sterimol/L: 18.1446

Surface and Volume Properties

• Accessible surface: 882.492
• Positive charged surface: 599.159
• Negative charged surface: 283.333
• Volume: 525.125
• Hydrophobic surface: 776.623
• Hydrophilic surface: 105.869

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0