MMsINC Database Search


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MMsINC code: MMs02649578

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

O=C(Nc1cc[n+](cc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O/c22-19(17-9-5-2-6-10-17)20-18-11-13-21(14-12-18)15-16-7-3-1-4-8-16/h1-14H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1252 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -3.73425	SlogP: 3.5411	Reactive groups: 0

Topological Properties
Globularity: 0.0688172	Sterimol/B1: 2.31855	Sterimol/B2: 3.36326	Sterimol/B3: 4.23122
Sterimol/B4: 5.671	Sterimol/L: 17.316

Surface and Volume Properties
Accessible surface: 557.262	Positive charged surface: 331.428	Negative charged surface: 225.834	Volume: 293.125
Hydrophobic surface: 485.011	Hydrophilic surface: 72.251

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