NCID-ZINC04214742

MMsINC code: MMs02383149

• Type: Neutral
• Formula: C₃₀H₂₂N₄O₄
• SMILES: o1c2c(cc1C(=O)Nc1cc3cc([nH]c3cc1)C(=O)N1C3=CC(=O)c4[nH]cc(c4C34C(C4)C1)C)cccc2
• InChI: InChI=1/C30H22N4O4/c1-15-13-31-27-22(35)11-25-30(26(15)27)12-18(30)14-34(25)29(37)21-9-17-8-19(6-7-20(17)33-21)32-28(36)24-10-16-4-2-3-5-23(16)38-24/h2-11,13,18,31,33H,12,14H2,1H3,(H,32,36)/t18-,30+/m0/s1

Potential Energy
Epot(MMFF94)=155.408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.53 g/mol
• logS: -7.37208
• SlogP: 5.29682
• Reactive groups: 1

Topological Properties

• Globularity: 0.0242737
• Sterimol/B1: 2.2028
• Sterimol/B2: 2.95357
• Sterimol/B3: 4.71351
• Sterimol/B4: 7.26671
• Sterimol/L: 25.8328

Surface and Volume Properties

• Accessible surface: 784.536
• Positive charged surface: 413.358
• Negative charged surface: 359.502
• Volume: 457.375
• Hydrophobic surface: 562.81
• Hydrophilic surface: 221.726

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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