ASINEX-ZINC04691006

MMsINC code: MMs00360186

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₃
• SMILES: Oc1cc(ccc1)C(=O)NN\C(=C/C(=O)Nc1c2CCCCc2ccc1)\C
• InChI: InChI=1/C21H23N3O3/c1-14(23-24-21(27)16-8-4-9-17(25)13-16)12-20(26)22-19-11-5-7-15-6-2-3-10-18(15)19/h4-5,7-9,11-13,23,25H,2-3,6,10H2,1H3,(H,22,26)(H,24,27)/b14-12-

Potential Energy
Epot(MMFF94)=106.228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.433 g/mol
• logS: -5.0043
• SlogP: 3.04784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0174057
• Sterimol/B1: 2.28123
• Sterimol/B2: 2.78011
• Sterimol/B3: 3.82714
• Sterimol/B4: 8.23436
• Sterimol/L: 20.2501

Surface and Volume Properties

• Accessible surface: 647.731
• Positive charged surface: 399.964
• Negative charged surface: 247.766
• Volume: 354.375
• Hydrophobic surface: 521.751
• Hydrophilic surface: 125.98

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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