ASINEX-ZINC01752932

MMsINC code: MMs00256344

• Type: Neutral
• Formula: C₂₂H₂₃N₅O₂
• SMILES: O=C(N\C(=C/c1cccnc1)\C(=O)NCCCn1ccnc1)c1ccc(cc1)C
• InChI: InChI=1/C22H23N5O2/c1-17-5-7-19(8-6-17)21(28)26-20(14-18-4-2-9-23-15-18)22(29)25-10-3-12-27-13-11-24-16-27/h2,4-9,11,13-16H,3,10,12H2,1H3,(H,25,29)(H,26,28)/b20-14+

Potential Energy
Epot(MMFF94)=108.475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.459 g/mol
• logS: -3.75297
• SlogP: 2.83032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0545338
• Sterimol/B1: 3.45336
• Sterimol/B2: 4.10115
• Sterimol/B3: 4.82674
• Sterimol/B4: 8.2856
• Sterimol/L: 18.5659

Surface and Volume Properties

• Accessible surface: 698.094
• Positive charged surface: 480.543
• Negative charged surface: 217.551
• Volume: 382.75
• Hydrophobic surface: 584.795
• Hydrophilic surface: 113.299

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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