NCID-ZINC01714227

MMsINC code: MMs02340509

• Type: Neutral
• Formula: C₃₀H₃₀N₁₀O₂+2
• SMILES: O=C(Nc1ccc(Nc2nc([n+](cc2)C)N)cc1)c1ccc(cc1)C(=O)Nc1ccc(Nc2nc([n+](cc2)C)N)cc1
• InChI: InChI=1/C30H28N10O2/c1-39-17-15-25(37-29(39)31)33-21-7-11-23(12-8-21)35-27(41)19-3-5-20(6-4-19)28(42)36-24-13-9-22(10-14-24)34-26-16-18-40(2)30(32)38-26/h3-18H,1-2H3,(H6,31,32,33,34,35,36,37,38,41,42)/p+2

Potential Energy
Epot(MMFF94)=145.732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.638 g/mol
• logS: -7.37822
• SlogP: 4.0002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0202397
• Sterimol/B1: 2.84029
• Sterimol/B2: 3.15873
• Sterimol/B3: 4.88253
• Sterimol/B4: 6.18059
• Sterimol/L: 29.845

Surface and Volume Properties

• Accessible surface: 920.187
• Positive charged surface: 644.522
• Negative charged surface: 275.664
• Volume: 528.125
• Hydrophobic surface: 582.932
• Hydrophilic surface: 337.255

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 6
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0