PUBCHEM-ZINC04825003

MMsINC code: MMs03175922

• Type: Neutral
• Formula: C₂₁H₂₇N₃
• SMILES: n1c2c(ccc1N\N=C\1/CCCCC/1C1CCCCC1)cccc2
• InChI: InChI=1/C21H27N3/c1-2-8-16(9-3-1)18-11-5-7-13-20(18)23-24-21-15-14-17-10-4-6-12-19(17)22-21/h4,6,10,12,14-16,18H,1-3,5,7-9,11,13H2,(H,22,24)/b23-20+/t18-/m1/s1

Potential Energy
Epot(MMFF94)=88.6887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.468 g/mol
• logS: -5.94488
• SlogP: 5.7732
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563611
• Sterimol/B1: 2.78069
• Sterimol/B2: 3.90235
• Sterimol/B3: 5.315
• Sterimol/B4: 6.7485
• Sterimol/L: 14.9928

Surface and Volume Properties

• Accessible surface: 585.859
• Positive charged surface: 405.292
• Negative charged surface: 175.16
• Volume: 339.375
• Hydrophobic surface: 549.59
• Hydrophilic surface: 36.269

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1