ASINEX-ZINC04907348

MMsINC code: MMs00402167

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₃
• SMILES: Oc1c2c(ncc1NC(=O)N1CC(CCC1)C(=O)N)cccc2
• InChI: InChI=1/C16H18N4O3/c17-15(22)10-4-3-7-20(9-10)16(23)19-13-8-18-12-6-2-1-5-11(12)14(13)21/h1-2,5-6,8,10H,3-4,7,9H2,(H2,17,22)(H,18,21)(H,19,23)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=59.9372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.345 g/mol
• logS: -2.13621
• SlogP: 1.6696
• Reactive groups: 0

Topological Properties

• Globularity: 0.0304621
• Sterimol/B1: 2.46085
• Sterimol/B2: 3.7966
• Sterimol/B3: 4.07359
• Sterimol/B4: 4.8673
• Sterimol/L: 17.1149

Surface and Volume Properties

• Accessible surface: 543.434
• Positive charged surface: 371.512
• Negative charged surface: 165.886
• Volume: 286
• Hydrophobic surface: 352.905
• Hydrophilic surface: 190.529

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1