NCID-ZINC01698594

MMsINC code: MMs02328861

• Type: Neutral
• Formula: C₃₄H₃₀N₆O₄+2
• SMILES: O=C(Nc1ccc(cc1)C(=O)Nc1cc[n+](cc1)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)Nc1cc[n+](cc1)C
• InChI: InChI=1/C34H28N6O4/c1-39-19-15-29(16-20-39)37-33(43)25-7-11-27(12-8-25)35-31(41)23-3-5-24(6-4-23)32(42)36-28-13-9-26(10-14-28)34(44)38-30-17-21-40(2)22-18-30/h3-22H,1-2H3,(H2,35,36,41,42,43,44)/p+2

Potential Energy
Epot(MMFF94)=209.946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.652 g/mol
• logS: -6.4878
• SlogP: 5.0632
• Reactive groups: 0

Topological Properties

• Globularity: 0.00443245
• Sterimol/B1: 2.69746
• Sterimol/B2: 3.21502
• Sterimol/B3: 3.78083
• Sterimol/B4: 4.83091
• Sterimol/L: 34.8835

Surface and Volume Properties

• Accessible surface: 979.467
• Positive charged surface: 653.125
• Negative charged surface: 326.342
• Volume: 555.125
• Hydrophobic surface: 711.344
• Hydrophilic surface: 268.123

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 4
• Chiral centers: 0

Drug- and Lead-like Properties

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