MMsINC Database Search


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MMsINC code: MMs01948870

Type: Ionized
Formula: C₁₈H₁₈N₃O+

SMILES:

O=C(NCCc1[nH+]c[nH]c1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c22-18(20-11-10-17-12-19-13-21-17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,19,21)(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0183 kcal/mol

Physical Properties
Molecular Weight: 292.362 g/mol	logS: -4.51951	SlogP: 2.46827	Reactive groups: 0

Topological Properties
Globularity: 0.0255099	Sterimol/B1: 2.61778	Sterimol/B2: 3.39561	Sterimol/B3: 4.27926
Sterimol/B4: 4.63492	Sterimol/L: 18.3063

Surface and Volume Properties
Accessible surface: 565.348	Positive charged surface: 408.867	Negative charged surface: 151.569	Volume: 295.5
Hydrophobic surface: 440.984	Hydrophilic surface: 124.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs01948869
IBS-ZINC05452123