NCID-ZINC01699315

MMsINC code: MMs02329489

• Type: Neutral
• Formula: C₃₄H₃₀N₆O₄+2
• SMILES: O=C(Nc1ccc(cc1)C(=O)Nc1cc[n+](cc1)C)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)Nc1cc[n+](cc1)C
• InChI: InChI=1/C34H28N6O4/c1-39-18-14-29(15-19-39)37-31(41)23-6-10-27(11-7-23)35-33(43)25-4-3-5-26(22-25)34(44)36-28-12-8-24(9-13-28)32(42)38-30-16-20-40(2)21-17-30/h3-22H,1-2H3,(H2,35,36,41,42,43,44)/p+2

Potential Energy
Epot(MMFF94)=207.502 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: 0.0112015
• Sterimol/B1: 2.67085
• Sterimol/B2: 3.48369
• Sterimol/B3: 3.76554
• Sterimol/B4: 10.2813
• Sterimol/L: 32.6669

Surface and Volume Properties

• Accessible surface: 967.153
• Positive charged surface: 647.056
• Negative charged surface: 320.097
• Volume: 553.75
• Hydrophobic surface: 702.975
• Hydrophilic surface: 264.178

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