MMsINC Database Search


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MMsINC code: MMs00057463

Type: Neutral
Formula: C₁₅H₁₄NO+

SMILES:

O=C(\C=C\[n+]1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C15H14NO/c1-13-6-5-10-16(12-13)11-9-15(17)14-7-3-2-4-8-14/h2-12H,1H3/q+1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.908 kcal/mol

Physical Properties
Molecular Weight: 224.283 g/mol	logS: -2.52865	SlogP: 2.63612	Reactive groups: 1

Topological Properties
Globularity: 0.00386437	Sterimol/B1: 2.3681	Sterimol/B2: 2.52953	Sterimol/B3: 3.37155
Sterimol/B4: 5.24301	Sterimol/L: 15.7494

Surface and Volume Properties
Accessible surface: 471.917	Positive charged surface: 282.857	Negative charged surface: 189.06	Volume: 234.75
Hydrophobic surface: 389.139	Hydrophilic surface: 82.778

Pharmacophoric Properties
Hydrogen bond donors: 0	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.