MMsINC Database Search


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MMsINC code: MMs03624315

Type: Neutral
Formula: C₁₉H₁₈N₃O+

SMILES:

o1cccc1CNc1[n+](c2c([nH]1)cccc2)Cc1ccccc1

InChI:

InChI=1/C19H17N3O/c1-2-7-15(8-3-1)14-22-18-11-5-4-10-17(18)21-19(22)20-13-16-9-6-12-23-16/h1-12H,13-14H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1367 kcal/mol

Physical Properties
Molecular Weight: 304.373 g/mol	logS: -5.35977	SlogP: 4.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0935779	Sterimol/B1: 2.24477	Sterimol/B2: 2.35711	Sterimol/B3: 4.71354
Sterimol/B4: 9.46818	Sterimol/L: 14.9795

Surface and Volume Properties
Accessible surface: 557.584	Positive charged surface: 319.33	Negative charged surface: 238.254	Volume: 306.875
Hydrophobic surface: 486.339	Hydrophilic surface: 71.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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: no related molecules available.