MMsINC Database Search


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MMsINC code: MMs02039429

Type: Neutral
Formula: C₁₉H₂₃N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CCC[NH+](C1)Cc1ccccc1)cccc2

InChI:

InChI=1/C19H21N3/c1-2-7-15(8-3-1)13-22-12-6-9-16(14-22)19-20-17-10-4-5-11-18(17)21-19/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,20,21)/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7747 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -3.71538	SlogP: 2.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0736179	Sterimol/B1: 3.27939	Sterimol/B2: 3.47968	Sterimol/B3: 3.9433
Sterimol/B4: 5.24617	Sterimol/L: 18.0697

Surface and Volume Properties
Accessible surface: 575.878	Positive charged surface: 400.889	Negative charged surface: 174.989	Volume: 313.125
Hydrophobic surface: 497.701	Hydrophilic surface: 78.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

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Ions/Tautomers related molecules

MMs02039431
IFLAB-ZINC04315323