ASINEX-ZINC04902927

MMsINC code: MMs00399680

• Type: Neutral
• Formula: C₂₀H₂₁N₅O₂
• SMILES: O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCCn1ccnc1)c1ccccc1
• InChI: InChI=1/C20H21N5O2/c26-19(16-6-2-1-3-7-16)24-18(14-17-8-4-9-22-17)20(27)23-10-5-12-25-13-11-21-15-25/h1-4,6-9,11,13-15,22H,5,10,12H2,(H,23,27)(H,24,26)/b18-14-

Potential Energy
Epot(MMFF94)=93.7082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.421 g/mol
• logS: -3.13333
• SlogP: 2.455
• Reactive groups: 0

Topological Properties

• Globularity: 0.0363046
• Sterimol/B1: 2.70876
• Sterimol/B2: 3.24291
• Sterimol/B3: 3.88493
• Sterimol/B4: 9.0881
• Sterimol/L: 19.8138

Surface and Volume Properties

• Accessible surface: 660.365
• Positive charged surface: 406.723
• Negative charged surface: 253.642
• Volume: 352.625
• Hydrophobic surface: 530.39
• Hydrophilic surface: 129.975

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