MMsINC Database Search


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MMsINC code: MMs00290240

Type: Ionized
Formula: C₁₇H₁₉N₂O+

SMILES:

Oc1ccccc1C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O/c20-17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16/h1-8,12,18-20H,9-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3877 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -2.85831	SlogP: 2.44597	Reactive groups: 0

Topological Properties
Globularity: 0.0457866	Sterimol/B1: 2.57767	Sterimol/B2: 3.94042	Sterimol/B3: 4.17809
Sterimol/B4: 5.15908	Sterimol/L: 16.7893

Surface and Volume Properties
Accessible surface: 535.393	Positive charged surface: 346.809	Negative charged surface: 183.631	Volume: 279.625
Hydrophobic surface: 433.516	Hydrophilic surface: 101.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00290239
ASINEX-ZINC03771339