MMsINC Database Search


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MMsINC code: MMs02636042

Type: Ionized
Formula: C₁₈H₂₁N₄+

SMILES:

[NH+](CCNc1cc(nc2c1cccc2)-c1ccncc1)(C)C

InChI:

InChI=1/C18H20N4/c1-22(2)12-11-20-18-13-17(14-7-9-19-10-8-14)21-16-6-4-3-5-15(16)18/h3-10,13H,11-12H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7632 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -2.78042	SlogP: 1.8532	Reactive groups: 0

Topological Properties
Globularity: 0.0365283	Sterimol/B1: 2.4092	Sterimol/B2: 3.79823	Sterimol/B3: 4.86155
Sterimol/B4: 8.63311	Sterimol/L: 15.0858

Surface and Volume Properties
Accessible surface: 579.311	Positive charged surface: 435.217	Negative charged surface: 134.239	Volume: 309.625
Hydrophobic surface: 473.946	Hydrophilic surface: 105.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02636041
PUBCHEM-ZINC00163639