PUBCHEM-ZINC01003328

MMsINC code: MMs02754459

• Type: Neutral
• Formula: C₃₀H₃₄N₄O
• SMILES: Oc1cc2CCC3C4CC\C(=N/N=C/c5c(n(nc5C)-c5ccccc5)C)\C4(CCC3c2cc1)C
• InChI: InChI=1/C30H34N4O/c1-19-27(20(2)34(33-19)22-7-5-4-6-8-22)18-31-32-29-14-13-28-26-11-9-21-17-23(35)10-12-24(21)25(26)15-16-30(28,29)3/h4-8,10,12,17-18,25-26,28,35H,9,11,13-16H2,1-3H3/b31-18+,32-29+/t25-,26+,28-,30+/m1/s1

Potential Energy
Epot(MMFF94)=156.421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.629 g/mol
• logS: -6.99518
• SlogP: 6.52591
• Reactive groups: 0

Topological Properties

• Globularity: 0.0383635
• Sterimol/B1: 2.13454
• Sterimol/B2: 2.76772
• Sterimol/B3: 5.16942
• Sterimol/B4: 6.31242
• Sterimol/L: 25.0843

Surface and Volume Properties

• Accessible surface: 778.235
• Positive charged surface: 504.961
• Negative charged surface: 273.274
• Volume: 472.5
• Hydrophobic surface: 664.561
• Hydrophilic surface: 113.674

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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