MMsINC Database Search


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MMsINC code: MMs02996514

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

O=C(C[n+]1ccc(nc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H17N2O/c1-15-7-9-17(10-8-15)19(22)13-21-12-11-18(20-14-21)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9787 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -5.12571	SlogP: 3.49382	Reactive groups: 0

Topological Properties
Globularity: 0.0417146	Sterimol/B1: 3.58683	Sterimol/B2: 3.61248	Sterimol/B3: 3.73979
Sterimol/B4: 3.79629	Sterimol/L: 19.2808

Surface and Volume Properties
Accessible surface: 559.269	Positive charged surface: 330.969	Negative charged surface: 223.247	Volume: 296.375
Hydrophobic surface: 481.34	Hydrophilic surface: 77.929

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.