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MMsINC code: MMs02825449

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

OC(C[NH+]1CCC(N(C(=O)CC)c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3887 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -3.68135	SlogP: 2.306	Reactive groups: 0

Topological Properties
Globularity: 0.0699286	Sterimol/B1: 2.52323	Sterimol/B2: 3.69588	Sterimol/B3: 3.92542
Sterimol/B4: 10.0202	Sterimol/L: 17.6111

Surface and Volume Properties
Accessible surface: 653.406	Positive charged surface: 438.295	Negative charged surface: 215.111	Volume: 373.625
Hydrophobic surface: 560.197	Hydrophilic surface: 93.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02825448
PUBCHEM-ZINC01850151