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MMsINC code: MMs03789998

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CCC(Nc2cc(C)c(cc2)C)CC1

InChI:

InChI=1/C22H30N2O2/c1-16-8-9-20(14-17(16)2)23-19-10-12-24(13-11-19)15-18-6-5-7-21(25-3)22(18)26-4/h5-9,14,19,23H,10-13,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7319 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -4.42372	SlogP: 3.24644	Reactive groups: 0

Topological Properties
Globularity: 0.105841	Sterimol/B1: 2.41489	Sterimol/B2: 4.49105	Sterimol/B3: 5.39886
Sterimol/B4: 6.19985	Sterimol/L: 18.4629

Surface and Volume Properties
Accessible surface: 672.805	Positive charged surface: 518.639	Negative charged surface: 154.166	Volume: 379.625
Hydrophobic surface: 641.592	Hydrophilic surface: 31.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03789997
PUBCHEM-ZINC06546757