MMsINC Database Search


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MMsINC code: MMs02378212

Type: Neutral
Formula: C₁₅H₁₄NO+

SMILES:

O=C(C[n+]1ccc(cc1)C=C)c1ccccc1

InChI:

InChI=1/C15H14NO/c1-2-13-8-10-16(11-9-13)12-15(17)14-6-4-3-5-7-14/h2-11H,1,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2716 kcal/mol

Physical Properties
Molecular Weight: 224.283 g/mol	logS: -3.1923	SlogP: 2.7664	Reactive groups: 0

Topological Properties
Globularity: 0.0675923	Sterimol/B1: 2.95811	Sterimol/B2: 2.98118	Sterimol/B3: 3.99855
Sterimol/B4: 4.21355	Sterimol/L: 16.3695

Surface and Volume Properties
Accessible surface: 466.805	Positive charged surface: 273.715	Negative charged surface: 193.09	Volume: 235.25
Hydrophobic surface: 371.457	Hydrophilic surface: 95.348

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.