NCID-ZINC05542223

MMsINC code: MMs02472482

• Type: Neutral
• Formula: C₃₃H₃₈N₄O₂
• SMILES: O(C(=O)c1c/2[nH]c(\C=C\3/N=C(C=c4[nH]c(=CC5=N\C(=C\2)\C(CCC)C5C)c(C)c4C=C)C(C)=C/3CC)c1C)C
• InChI: InChI=1/C33H38N4O2/c1-9-12-23-19(6)25-13-24-17(4)21(10-2)28(34-24)14-26-18(5)22(11-3)29(35-26)15-27-20(7)32(33(38)39-8)31(37-27)16-30(23)36-25/h10,13-16,19,23,34,37H,2,9,11-12H2,1,3-8H3/b24-13-,25-13-,26-14-,27-15-,28-14-,29-15-,30-16-,31-16-/t19-,23+/m1/s1

Potential Energy
Epot(MMFF94)=160.329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.693 g/mol
• logS: -7.25757
• SlogP: 6.03394
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808325
• Sterimol/B1: 2.6321
• Sterimol/B2: 5.20578
• Sterimol/B3: 5.82053
• Sterimol/B4: 9.34477
• Sterimol/L: 17.2352

Surface and Volume Properties

• Accessible surface: 815.995
• Positive charged surface: 518.705
• Negative charged surface: 297.29
• Volume: 536.375
• Hydrophobic surface: 667.131
• Hydrophilic surface: 148.864

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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