NIH-ZINC06530580

MMsINC code: MMs02539151

• Type: Neutral
• Formula: C₂₆H₃₀N₆O₂
• SMILES: O1CCCC1Cn1nnnc1CN(CC1=Cc2cc(ccc2NC1=O)C)CCc1ccccc1
• InChI: InChI=1/C26H30N6O2/c1-19-9-10-24-21(14-19)15-22(26(33)27-24)16-31(12-11-20-6-3-2-4-7-20)18-25-28-29-30-32(25)17-23-8-5-13-34-23/h2-4,6-7,9-10,14-15,23H,5,8,11-13,16-18H2,1H3,(H,27,33)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=97.1455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.566 g/mol
• logS: -4.56529
• SlogP: 3.77369
• Reactive groups: 0

Topological Properties

• Globularity: 0.169007
• Sterimol/B1: 2.45756
• Sterimol/B2: 3.41169
• Sterimol/B3: 7.77997
• Sterimol/B4: 9.52742
• Sterimol/L: 16.9544

Surface and Volume Properties

• Accessible surface: 766.61
• Positive charged surface: 472.588
• Negative charged surface: 262.003
• Volume: 448.75
• Hydrophobic surface: 659.336
• Hydrophilic surface: 107.274

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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