MMsINC Database Search


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MMsINC code: MMs03251080

Type: Neutral
Formula: C₁₆H₁₄NO+

SMILES:

O(c1ccccc1)c1[n+](ccc2c1cccc2)C

InChI:

InChI=1/C16H14NO/c1-17-12-11-13-7-5-6-10-15(13)16(17)18-14-8-3-2-4-9-14/h2-12H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1925 kcal/mol

Physical Properties
Molecular Weight: 236.294 g/mol	logS: -3.96821	SlogP: 3.8158	Reactive groups: 0

Topological Properties
Globularity: 0.150676	Sterimol/B1: 2.4745	Sterimol/B2: 3.07797	Sterimol/B3: 4.76373
Sterimol/B4: 7.82978	Sterimol/L: 12.5442

Surface and Volume Properties
Accessible surface: 457.168	Positive charged surface: 286.827	Negative charged surface: 162.655	Volume: 242.375
Hydrophobic surface: 415.618	Hydrophilic surface: 41.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.