SIAL-ZINC05273583

MMsINC code: MMs03927048

• Type: Neutral
• Formula: C₃₄H₃₆N₄O₃
• SMILES: O=C1c2c=3[nH]c(=CC4=NC(=Cc5[nH]c(C=C6N=C(C=3C1)C(CCC(OC)=O)C6C)c(C)c5C=C)C(C)=C4CC)c2C
• InChI: InChI=1/C34H36N4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24/h8,13-15,18,22,35,38H,1,9-12H2,2-7H3/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,33-23-/t18-,22-/m1/s1

Potential Energy
Epot(MMFF94)=144.702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.687 g/mol
• logS: -6.35531
• SlogP: 5.35704
• Reactive groups: 1

Topological Properties

• Globularity: 0.0600491
• Sterimol/B1: 3.71508
• Sterimol/B2: 5.00325
• Sterimol/B3: 5.18275
• Sterimol/B4: 10.8922
• Sterimol/L: 20.3782

Surface and Volume Properties

• Accessible surface: 856.515
• Positive charged surface: 544.843
• Negative charged surface: 311.672
• Volume: 544.125
• Hydrophobic surface: 677.068
• Hydrophilic surface: 179.447

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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