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MMsINC code: MMs00840855

Type: Ionized
Formula: C₂₀H₃₁N₂O₃+

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CC(CCC1)C(=O)N1CCCCC1

InChI:

InChI=1/C20H30N2O3/c1-24-18-9-8-16(19(13-18)25-2)14-21-10-6-7-17(15-21)20(23)22-11-4-3-5-12-22/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1607 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -2.46229	SlogP: 1.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0701523	Sterimol/B1: 2.15792	Sterimol/B2: 3.50007	Sterimol/B3: 4.37683
Sterimol/B4: 8.18611	Sterimol/L: 18.8413

Surface and Volume Properties
Accessible surface: 638.555	Positive charged surface: 532.171	Negative charged surface: 106.384	Volume: 362.25
Hydrophobic surface: 586.321	Hydrophilic surface: 52.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs00840854
CHEMDIV-ZINC00212293