ASINEX-ZINC00921358

MMsINC code: MMs00221291

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₃
• SMILES: Oc1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1/C26H28N4O3/c31-22-13-11-20(12-14-22)24(25(32)29-21-9-5-2-6-10-21)30(18-19-7-3-1-4-8-19)26(33)23-17-27-15-16-28-23/h1,3-4,7-8,11-17,21,24,31H,2,5-6,9-10,18H2,(H,29,32)/t24-/m1/s1

Potential Energy
Epot(MMFF94)=165.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.535 g/mol
• logS: -3.87922
• SlogP: 4.3767
• Reactive groups: 0

Topological Properties

• Globularity: 0.295997
• Sterimol/B1: 2.4655
• Sterimol/B2: 4.27888
• Sterimol/B3: 6.52968
• Sterimol/B4: 10.8922
• Sterimol/L: 14.2286

Surface and Volume Properties

• Accessible surface: 697.243
• Positive charged surface: 487.39
• Negative charged surface: 209.853
• Volume: 432.625
• Hydrophobic surface: 582.392
• Hydrophilic surface: 114.851

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1