PUBCHEM-ZINC00735549

MMsINC code: MMs02734420

• Type: Neutral
• Formula: C₃₃H₃₄N₄O₃
• SMILES: O(C)c1cc(ccc1)C(=O)Nc1cc(C(=O)NCc2cccnc2)c(N2CCC(CC2)Cc2ccccc2)cc1
• InChI: InChI=1/C33H34N4O3/c1-40-29-11-5-10-27(20-29)32(38)36-28-12-13-31(30(21-28)33(39)35-23-26-9-6-16-34-22-26)37-17-14-25(15-18-37)19-24-7-3-2-4-8-24/h2-13,16,20-22,25H,14-15,17-19,23H2,1H3,(H,35,39)(H,36,38)

Potential Energy
Epot(MMFF94)=193.014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.66 g/mol
• logS: -6.76008
• SlogP: 5.99797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461534
• Sterimol/B1: 4.2503
• Sterimol/B2: 4.41516
• Sterimol/B3: 4.75522
• Sterimol/B4: 9.5624
• Sterimol/L: 23.7684

Surface and Volume Properties

• Accessible surface: 904.852
• Positive charged surface: 619.619
• Negative charged surface: 285.234
• Volume: 531.125
• Hydrophobic surface: 806.31
• Hydrophilic surface: 98.542

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