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MMsINC code: MMs00767178

Type: Ionized
Formula: C₂₃H₃₃N₂O₂+

SMILES:

O(C(C)C)CC(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H32N2O2/c1-19(2)27-18-22(26)17-24-13-15-25(16-14-24)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23,26H,13-18H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.218 kcal/mol

Physical Properties
Molecular Weight: 369.529 g/mol	logS: -3.64109	SlogP: 1.8579	Reactive groups: 0

Topological Properties
Globularity: 0.0657509	Sterimol/B1: 2.66465	Sterimol/B2: 5.10837	Sterimol/B3: 5.40129
Sterimol/B4: 6.41415	Sterimol/L: 18.919

Surface and Volume Properties
Accessible surface: 709.151	Positive charged surface: 500.245	Negative charged surface: 208.906	Volume: 400
Hydrophobic surface: 618.274	Hydrophilic surface: 90.877

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00767177
CHEMBRIDGE-ZINC04275523