ASINEX-ZINC04983776

MMsINC code: MMs00421983

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₂
• SMILES: O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCCN(CC)CC)c1ccccc1
• InChI: InChI=1/C21H28N4O2/c1-3-25(4-2)15-9-14-23-21(27)19(16-18-12-8-13-22-18)24-20(26)17-10-6-5-7-11-17/h5-8,10-13,16,22H,3-4,9,14-15H2,1-2H3,(H,23,27)(H,24,26)/b19-16-

Potential Energy
Epot(MMFF94)=98.8229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.481 g/mol
• logS: -3.39307
• SlogP: 2.6337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0410003
• Sterimol/B1: 2.07305
• Sterimol/B2: 3.76475
• Sterimol/B3: 5.47517
• Sterimol/B4: 8.28659
• Sterimol/L: 19.2904

Surface and Volume Properties

• Accessible surface: 694.198
• Positive charged surface: 437.342
• Negative charged surface: 256.856
• Volume: 377.5
• Hydrophobic surface: 555.146
• Hydrophilic surface: 139.052

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1