NCID-ZINC05758929

MMsINC code: MMs02495080

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₃
• SMILES: O(C)c1cc(ccc1OC)CCNC(=O)C1CC2N(CCCC2)C1C
• InChI: InChI=1/C20H30N2O3/c1-14-17(13-16-6-4-5-11-22(14)16)20(23)21-10-9-15-7-8-18(24-2)19(12-15)25-3/h7-8,12,14,16-17H,4-6,9-11,13H2,1-3H3,(H,21,23)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=78.0614 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.471 g/mol
• logS: -2.77958
• SlogP: 2.62537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424849
• Sterimol/B1: 3.36225
• Sterimol/B2: 3.75926
• Sterimol/B3: 4.09624
• Sterimol/B4: 5.80649
• Sterimol/L: 19.6897

Surface and Volume Properties

• Accessible surface: 650.036
• Positive charged surface: 528.24
• Negative charged surface: 121.795
• Volume: 356
• Hydrophobic surface: 580.765
• Hydrophilic surface: 69.271

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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