PUBCHEM-ZINC05497353

MMsINC code: MMs03286851

• Type: Neutral
• Formula: C₂₆H₃₃N₃O
• SMILES: O=C(N\N=C/C=C(/C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)\C)c1cccnc1
• InChI: InChI=1/C26H33N3O/c1-20(13-14-24-22(3)11-7-16-26(24,4)5)9-6-10-21(2)15-18-28-29-25(30)23-12-8-17-27-19-23/h6,8-10,12-15,17-19H,7,11,16H2,1-5H3,(H,29,30)/b10-6-,14-13+,20-9+,21-15-,28-18-

Potential Energy
Epot(MMFF94)=159.151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.57 g/mol
• logS: -8.52316
• SlogP: 6.3288
• Reactive groups: 0

Topological Properties

• Globularity: 0.0945107
• Sterimol/B1: 2.48107
• Sterimol/B2: 5.52029
• Sterimol/B3: 5.92122
• Sterimol/B4: 6.58429
• Sterimol/L: 19.3986

Surface and Volume Properties

• Accessible surface: 751.34
• Positive charged surface: 502.526
• Negative charged surface: 248.814
• Volume: 433.5
• Hydrophobic surface: 615.526
• Hydrophilic surface: 135.814

Pharmacophoric Properties

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