NCID-ZINC04945747

MMsINC code: MMs02417484

• Type: Neutral
• Formula: C₃₆H₃₄N₆O₄+2
• SMILES: O=C(Nc1ccc(cc1)C(=O)Nc1ccc[n+](c1)CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccc[n+](c1)CC
• InChI: InChI=1/C36H32N6O4/c1-3-41-21-5-7-31(23-41)39-35(45)27-13-17-29(18-14-27)37-33(43)25-9-11-26(12-10-25)34(44)38-30-19-15-28(16-20-30)36(46)40-32-8-6-22-42(4-2)24-32/h5-24H,3-4H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2

Potential Energy
Epot(MMFF94)=222.054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 614.706 g/mol
• logS: -7.14222
• SlogP: 5.8434
• Reactive groups: 0

Topological Properties

• Globularity: 0.00548901
• Sterimol/B1: 2.17401
• Sterimol/B2: 3.22802
• Sterimol/B3: 3.47627
• Sterimol/B4: 7.25635
• Sterimol/L: 33.6633

Surface and Volume Properties

• Accessible surface: 1027.12
• Positive charged surface: 657.984
• Negative charged surface: 369.134
• Volume: 589.5
• Hydrophobic surface: 761.668
• Hydrophilic surface: 265.452

Pharmacophoric Properties

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