MMsINC Database Search


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MMsINC code: MMs02249624

Type: Ionized
Formula: C₁₉H₂₀NO+

SMILES:

Oc1ccc2c(cccc2)c1C([NH2+]C)Cc1ccccc1

InChI:

InChI=1/C19H19NO/c1-20-17(13-14-7-3-2-4-8-14)19-16-10-6-5-9-15(16)11-12-18(19)21/h2-12,17,20-21H,13H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7506 kcal/mol

Physical Properties
Molecular Weight: 278.375 g/mol	logS: -4.44629	SlogP: 3.11787	Reactive groups: 0

Topological Properties
Globularity: 0.126911	Sterimol/B1: 2.52046	Sterimol/B2: 3.02437	Sterimol/B3: 5.41795
Sterimol/B4: 6.9958	Sterimol/L: 14.6941

Surface and Volume Properties
Accessible surface: 523.632	Positive charged surface: 328.716	Negative charged surface: 185.124	Volume: 296.875
Hydrophobic surface: 455.609	Hydrophilic surface: 68.023

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

search links for this molecule:

Parent related molecule:

MMs02249623
NCID-ZINC01595288