CHEMDIV-ZINC00223913

MMsINC code: MMs00844164

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₃
• SMILES: OC(=O)C1(CCC(C(=O)Nc2ccc(N(CC)CC)cc2)C1(C)C)C
• InChI: InChI=1/C20H30N2O3/c1-6-22(7-2)15-10-8-14(9-11-15)21-17(23)16-12-13-20(5,18(24)25)19(16,3)4/h8-11,16H,6-7,12-13H2,1-5H3,(H,21,23)(H,24,25)/t16-,20+/m0/s1

Potential Energy
Epot(MMFF94)=118.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.471 g/mol
• logS: -3.66396
• SlogP: 3.9984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0745802
• Sterimol/B1: 2.35462
• Sterimol/B2: 3.80367
• Sterimol/B3: 4.42871
• Sterimol/B4: 6.64512
• Sterimol/L: 16.8148

Surface and Volume Properties

• Accessible surface: 606.03
• Positive charged surface: 413.011
• Negative charged surface: 193.019
• Volume: 354.25
• Hydrophobic surface: 408.106
• Hydrophilic surface: 197.924

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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