MMsINC Database Search


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MMsINC code: MMs00274720

Type: Ionized
Formula: C₁₄H₁₅N₂O+

SMILES:

o1cccc1C[NH2+]Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H14N2O/c1-2-6-14-13(5-1)11(9-16-14)8-15-10-12-4-3-7-17-12/h1-7,9,15-16H,8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.78831 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -2.91036	SlogP: 2.5573	Reactive groups: 0

Topological Properties
Globularity: 0.095649	Sterimol/B1: 2.43331	Sterimol/B2: 2.70096	Sterimol/B3: 3.91086
Sterimol/B4: 6.56347	Sterimol/L: 14.3064

Surface and Volume Properties
Accessible surface: 475.083	Positive charged surface: 280.612	Negative charged surface: 190.002	Volume: 235.5
Hydrophobic surface: 392.964	Hydrophilic surface: 82.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00274719
ASINEX-ZINC02554117