MMsINC Database Search


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MMsINC code: MMs02446566

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

O=C(Nc1ccccc1)\C=C/c1[n+](c2c(cc1)cccc2)C

InChI:

InChI=1/C19H16N2O/c1-21-17(12-11-15-7-5-6-10-18(15)21)13-14-19(22)20-16-8-3-2-4-9-16/h2-14H,1H3/p+1/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.337 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -4.47177	SlogP: 3.6754	Reactive groups: 0

Topological Properties
Globularity: 0.199405	Sterimol/B1: 2.13669	Sterimol/B2: 4.15625	Sterimol/B3: 6.10592
Sterimol/B4: 6.17645	Sterimol/L: 13.3931

Surface and Volume Properties
Accessible surface: 532.202	Positive charged surface: 323.702	Negative charged surface: 204.242	Volume: 291.75
Hydrophobic surface: 488.728	Hydrophilic surface: 43.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.