ASINEX-ZINC04983560

MMsINC code: MMs00421946

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₂
• SMILES: O=C(N\C(=C\c1n(ccc1)C)\C(=O)NCCN1CCCC1)c1ccccc1
• InChI: InChI=1/C21H26N4O2/c1-24-12-7-10-18(24)16-19(23-20(26)17-8-3-2-4-9-17)21(27)22-11-15-25-13-5-6-14-25/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3,(H,22,27)(H,23,26)/b19-16+

Potential Energy
Epot(MMFF94)=118.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.465 g/mol
• logS: -2.98327
• SlogP: 2.3672
• Reactive groups: 0

Topological Properties

• Globularity: 0.0496276
• Sterimol/B1: 2.45175
• Sterimol/B2: 3.11835
• Sterimol/B3: 4.18151
• Sterimol/B4: 12.2172
• Sterimol/L: 16.6484

Surface and Volume Properties

• Accessible surface: 666.973
• Positive charged surface: 454.22
• Negative charged surface: 212.753
• Volume: 368.875
• Hydrophobic surface: 582.072
• Hydrophilic surface: 84.901

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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