NCID-ZINC04821917

MMsINC code: MMs02409490

• Type: Neutral
• Formula: C₃₄H₃₁N₇O₄+2
• SMILES: O=C(Nc1ccc(cc1)C(=O)Nc1cc[n+](cc1)C)c1ccc(cc1N)C(=O)Nc1ccc(cc1)C(=O)Nc1cc[n+](cc1)C
• InChI: InChI=1/C34H29N7O4/c1-40-17-13-27(14-18-40)37-31(42)22-3-8-25(9-4-22)36-33(44)24-7-12-29(30(35)21-24)34(45)39-26-10-5-23(6-11-26)32(43)38-28-15-19-41(2)20-16-28/h3-21H,1-2H3,(H4,35,36,39,42,43,44,45)/p+2

Potential Energy
Epot(MMFF94)=223.852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 601.667 g/mol
• logS: -6.20868
• SlogP: 4.6454
• Reactive groups: 0

Topological Properties

• Globularity: 0.00555712
• Sterimol/B1: 2.81521
• Sterimol/B2: 3.23442
• Sterimol/B3: 3.24303
• Sterimol/B4: 6.65869
• Sterimol/L: 34.6572

Surface and Volume Properties

• Accessible surface: 986.087
• Positive charged surface: 677.415
• Negative charged surface: 308.672
• Volume: 568.375
• Hydrophobic surface: 681.779
• Hydrophilic surface: 304.308

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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