MMsINC Database Search


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MMsINC code: MMs00342444

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O(CC)c1ccccc1C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H22N2O/c1-2-22-19-10-6-3-7-16(19)13-20-12-11-15-14-21-18-9-5-4-8-17(15)18/h3-10,14,20-21H,2,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4186 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.59785	SlogP: 3.13907	Reactive groups: 0

Topological Properties
Globularity: 0.0506561	Sterimol/B1: 2.54938	Sterimol/B2: 2.90804	Sterimol/B3: 3.79489
Sterimol/B4: 7.66645	Sterimol/L: 16.9003

Surface and Volume Properties
Accessible surface: 566.634	Positive charged surface: 376.861	Negative charged surface: 185.747	Volume: 317.625
Hydrophobic surface: 481.115	Hydrophilic surface: 85.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00342443
ASINEX-ZINC04488631