CHEMDIV-ZINC00248209

MMsINC code: MMs00845973

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₃
• SMILES: O(C)c1ccccc1CNC(=O)C(NC(=O)C1CCCCC1)C(C)C
• InChI: InChI=1/C20H30N2O3/c1-14(2)18(22-19(23)15-9-5-4-6-10-15)20(24)21-13-16-11-7-8-12-17(16)25-3/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3,(H,21,24)(H,22,23)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=62.8257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.471 g/mol
• logS: -4.33923
• SlogP: 3.2989
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780495
• Sterimol/B1: 2.54781
• Sterimol/B2: 3.05165
• Sterimol/B3: 4.70652
• Sterimol/B4: 8.81347
• Sterimol/L: 17.9921

Surface and Volume Properties

• Accessible surface: 650.902
• Positive charged surface: 478.627
• Negative charged surface: 172.275
• Volume: 357.375
• Hydrophobic surface: 555.889
• Hydrophilic surface: 95.013

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1