CHEMDIV-ZINC01795369

MMsINC code: MMs00868402

• Type: Neutral
• Formula: C₂₁H₂₂N₆O₂
• SMILES: OCCCc1nc2n(n1)C(C(C(=O)Nc1ccccc1)C(N2)=C)c1ncccc1
• InChI: InChI=1/C21H22N6O2/c1-14-18(20(29)24-15-8-3-2-4-9-15)19(16-10-5-6-12-22-16)27-21(23-14)25-17(26-27)11-7-13-28/h2-6,8-10,12,18-19,28H,1,7,11,13H2,(H,24,29)(H,23,25,26)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=90.1433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.447 g/mol
• logS: -3.26788
• SlogP: 2.47697
• Reactive groups: 1

Topological Properties

• Globularity: 0.125058
• Sterimol/B1: 2.53955
• Sterimol/B2: 5.11511
• Sterimol/B3: 6.5995
• Sterimol/B4: 9.90085
• Sterimol/L: 15.6204

Surface and Volume Properties

• Accessible surface: 680.167
• Positive charged surface: 455.334
• Negative charged surface: 224.833
• Volume: 370
• Hydrophobic surface: 506.781
• Hydrophilic surface: 173.386

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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