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MMsINC code: MMs02854919

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2C2[NH+](CCC2)C)cc1

InChI:

InChI=1/C20H22N2O/c1-22-11-5-8-20(22)18-13-21-19-10-9-16(12-17(18)19)23-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,20-21H,5,8,11,14H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1684 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -3.8925	SlogP: 3.4584	Reactive groups: 0

Topological Properties
Globularity: 0.0793867	Sterimol/B1: 2.256	Sterimol/B2: 3.07104	Sterimol/B3: 5.95987
Sterimol/B4: 7.26743	Sterimol/L: 16.5065

Surface and Volume Properties
Accessible surface: 603.37	Positive charged surface: 416.844	Negative charged surface: 183.377	Volume: 325.375
Hydrophobic surface: 519.149	Hydrophilic surface: 84.221

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

MMs02854918
PUBCHEM-ZINC02019258