MMsINC Database Search


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MMsINC code: MMs01296617

Type: Neutral
Formula: C₁₆H₁₄NO+

SMILES:

o1c(c[n+](C)c1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7274 kcal/mol

Physical Properties
Molecular Weight: 236.294 g/mol	logS: -5.14987	SlogP: 3.7973	Reactive groups: 0

Topological Properties
Globularity: 0.0314293	Sterimol/B1: 2.2811	Sterimol/B2: 2.4192	Sterimol/B3: 3.34622
Sterimol/B4: 6.8989	Sterimol/L: 15.2806

Surface and Volume Properties
Accessible surface: 479.193	Positive charged surface: 304.288	Negative charged surface: 174.906	Volume: 246.25
Hydrophobic surface: 447.674	Hydrophilic surface: 31.519

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.