MMsINC Database Search


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MMsINC code: MMs00754261

Type: Neutral
Formula: C₁₉H₂₂N₃+

SMILES:

[NH+](CCNc1cc(nc2c1cccc2)-c1ccccc1)(C)C

InChI:

InChI=1/C19H21N3/c1-22(2)13-12-20-19-14-18(15-8-4-3-5-9-15)21-17-11-7-6-10-16(17)19/h3-11,14H,12-13H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6775 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -4.03856	SlogP: 2.4582	Reactive groups: 0

Topological Properties
Globularity: 0.0373759	Sterimol/B1: 2.40182	Sterimol/B2: 3.8239	Sterimol/B3: 4.2907
Sterimol/B4: 9.15034	Sterimol/L: 15.255

Surface and Volume Properties
Accessible surface: 586.943	Positive charged surface: 406.463	Negative charged surface: 171.078	Volume: 317.125
Hydrophobic surface: 500.146	Hydrophilic surface: 86.797

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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Ions/Tautomers related molecules

MMs00754262
CHEMBRIDGE-ZINC03683168