NCID-ZINC04726704

MMsINC code: MMs02398621

• Type: Neutral
• Formula: C₃₀H₃₆N₆O₂
• SMILES: O=C(Nc1ccc(cc1)/C(=N/CCC)/NC)c1ccc(cc1)C(=O)Nc1ccc(cc1)/C(=N\CCC)/NC
• InChI: InChI=1/C30H36N6O2/c1-5-19-33-27(31-3)21-11-15-25(16-12-21)35-29(37)23-7-9-24(10-8-23)30(38)36-26-17-13-22(14-18-26)28(32-4)34-20-6-2/h7-18H,5-6,19-20H2,1-4H3,(H,31,33)(H,32,34)(H,35,37)(H,36,38)

Potential Energy
Epot(MMFF94)=228.372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.658 g/mol
• logS: -6.86462
• SlogP: 4.9432
• Reactive groups: 0

Topological Properties

• Globularity: 0.00829928
• Sterimol/B1: 2.72857
• Sterimol/B2: 3.65124
• Sterimol/B3: 4.04497
• Sterimol/B4: 6.21506
• Sterimol/L: 30.7024

Surface and Volume Properties

• Accessible surface: 924.501
• Positive charged surface: 642.266
• Negative charged surface: 282.235
• Volume: 516.875
• Hydrophobic surface: 752.349
• Hydrophilic surface: 172.152

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0