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MMsINC code: MMs03879071

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

o1c2c(cc(cc2)C)c(C)c1C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-16-8-9-20-19(14-16)17(2)21(26-20)22(25)24-12-10-23(11-13-24)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6513 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -5.4479	SlogP: 2.85694	Reactive groups: 0

Topological Properties
Globularity: 0.0473375	Sterimol/B1: 2.94342	Sterimol/B2: 3.33363	Sterimol/B3: 3.6046
Sterimol/B4: 8.05364	Sterimol/L: 17.4627

Surface and Volume Properties
Accessible surface: 642.065	Positive charged surface: 428.989	Negative charged surface: 207.013	Volume: 362.125
Hydrophobic surface: 593.345	Hydrophilic surface: 48.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03879070
PUBCHEM-ZINC06860132