MMsINC Database Search


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MMsINC code: MMs02227992

Type: Neutral
Formula: C₁₉H₁₇N₂O₂+

SMILES:

O(C)c1cc2c(cc1OC)c[n+]1c(c3c(cccc3)cc1)c2N

InChI:

InChI=1/C19H17N2O2/c1-22-16-9-13-11-21-8-7-12-5-3-4-6-14(12)19(21)18(20)15(13)10-17(16)23-2/h3-11H,20H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.657 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -5.00746	SlogP: 3.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0108027	Sterimol/B1: 2.37529	Sterimol/B2: 2.67457	Sterimol/B3: 2.77421
Sterimol/B4: 7.54409	Sterimol/L: 15.8212

Surface and Volume Properties
Accessible surface: 529.404	Positive charged surface: 385.24	Negative charged surface: 122.409	Volume: 292.875
Hydrophobic surface: 440.083	Hydrophilic surface: 89.321

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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Ions/Tautomers related molecules: no related molecules available.