NCID-ZINC05742793

MMsINC code: MMs02493692

• Type: Ionized
• Formula: C₃₂H₃₅N₄O₂-
• SMILES: O=C([O-])CCC1/C=2/N\C(=C/C3=N\C(=C/c4[nH]c(\C=C/5\N=C(C=C\5C)/C=2/C)c(CC)c4C)\C(C=C)=C3C)\C1C
• InChI: InChI=1/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,35-36H,2,8,10-11H2,1,3-7H3,(H,37,38)/p-1/b24-13-,28-14-,30-15-,32-20-/t19-,23+/m0/s1

Potential Energy
Epot(MMFF94)=86.9215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.658 g/mol
• logS: -6.47915
• SlogP: 5.48239
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556175
• Sterimol/B1: 2.31176
• Sterimol/B2: 4.53242
• Sterimol/B3: 5.0861
• Sterimol/B4: 11.3594
• Sterimol/L: 18.8442

Surface and Volume Properties

• Accessible surface: 807.438
• Positive charged surface: 495.412
• Negative charged surface: 307.741
• Volume: 518
• Hydrophobic surface: 618.732
• Hydrophilic surface: 188.706

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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