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MMsINC code: MMs02536866

Type: Ionized
Formula: C₂₂H₃₁N₂O₃+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)C(Cc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C22H30N2O3/c1-17(15-18-9-10-21(26-3)22(16-18)27-4)23-11-13-24(14-12-23)19-7-5-6-8-20(19)25-2/h5-10,16-17H,11-15H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.551 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -3.64235	SlogP: 2.04847	Reactive groups: 0

Topological Properties
Globularity: 0.152266	Sterimol/B1: 2.3783	Sterimol/B2: 4.26051	Sterimol/B3: 4.38828
Sterimol/B4: 9.22965	Sterimol/L: 16.5952

Surface and Volume Properties
Accessible surface: 671.34	Positive charged surface: 547.462	Negative charged surface: 123.879	Volume: 390.625
Hydrophobic surface: 620.19	Hydrophilic surface: 51.15

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:

MMs02536865
NIH-ZINC05583248