MMsINC Database Search


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MMsINC code: MMs00822498

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O(C)c1ccc(cc1)C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C19H20N2O/c1-22-15-8-6-14(7-9-15)12-21-11-10-17-16-4-2-3-5-18(16)20-19(17)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)=51.0792 kcal/mol

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

Topological Properties
Globularity: 0.0618486	Sterimol/B1: 3.05113	Sterimol/B2: 3.7893	Sterimol/B3: 3.96261
Sterimol/B4: 6.86288	Sterimol/L: 17.4372

Surface and Volume Properties
Accessible surface: 559.817	Positive charged surface: 400.314	Negative charged surface: 153.925	Volume: 304.5
Hydrophobic surface: 501.916	Hydrophilic surface: 57.901

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

search links for this molecule:

Parent related molecule:

MMs00822497
CHEMBRIDGE-ZINC04990175