MMsINC Database Search


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MMsINC code: MMs00816572

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O(C)c1ccccc1C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C19H20N2O/c1-22-19-9-5-2-6-14(19)12-21-11-10-16-15-7-3-4-8-17(15)20-18(16)13-21/h2-9,20H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0301 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.67691	SlogP: 2.85047	Reactive groups: 0

Topological Properties
Globularity: 0.171769	Sterimol/B1: 2.10229	Sterimol/B2: 3.87874	Sterimol/B3: 5.09282
Sterimol/B4: 6.87831	Sterimol/L: 15.41

Surface and Volume Properties
Accessible surface: 547.356	Positive charged surface: 386.574	Negative charged surface: 155.26	Volume: 304.5
Hydrophobic surface: 505.599	Hydrophilic surface: 41.757

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:

MMs00816571
CHEMBRIDGE-ZINC04977529