NIH-ZINC00615910

MMsINC code: MMs02522080

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₃
• SMILES: OC(=O)C1CCCCC1C(=O)NCCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C18H22N2O3/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h3-5,8,11,14-15,20H,1-2,6-7,9-10H2,(H,19,21)(H,22,23)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=41.7407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.385 g/mol
• logS: -2.974
• SlogP: 2.71757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706475
• Sterimol/B1: 2.86806
• Sterimol/B2: 3.48215
• Sterimol/B3: 3.86495
• Sterimol/B4: 6.5137
• Sterimol/L: 15.7884

Surface and Volume Properties

• Accessible surface: 569.836
• Positive charged surface: 377.025
• Negative charged surface: 188.091
• Volume: 306.125
• Hydrophobic surface: 420.071
• Hydrophilic surface: 149.765

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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