IBS-ZINC02139936

MMsINC code: MMs01794701

• Type: Neutral
• Formula: C₂₆H₃₇N₂O₃+
• SMILES: OC1CC2C3C(CCC2(C)C1([n+]1ccccc1)C(NO)=C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C26H37N2O3/c1-17(27-31)26(28-13-5-4-6-14-28)23(30)16-22-20-8-7-18-15-19(29)9-11-24(18,2)21(20)10-12-25(22,26)3/h4-7,13-14,19-23,27,29-31H,1,8-12,15-16H2,2-3H3/q+1/t19-,20-,21-,22+,23-,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=326.458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.593 g/mol
• logS: -3.87731
• SlogP: 3.7679
• Reactive groups: 1

Topological Properties

• Globularity: 0.161448
• Sterimol/B1: 3.49602
• Sterimol/B2: 3.80803
• Sterimol/B3: 5.08579
• Sterimol/B4: 6.91977
• Sterimol/L: 16.2956

Surface and Volume Properties

• Accessible surface: 620.066
• Positive charged surface: 436.216
• Negative charged surface: 183.85
• Volume: 416.25
• Hydrophobic surface: 426.644
• Hydrophilic surface: 193.422

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 8

Drug- and Lead-like Properties

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