MMsINC Database Search


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MMsINC code: MMs02209731

Type: Neutral
Formula: C₁₆H₁₈NO+

SMILES:

O(C)c1ccc(cc1)\C=C\c1[n+](cccc1)CC

InChI:

InChI=1/C16H18NO/c1-3-17-13-5-4-6-15(17)10-7-14-8-11-16(18-2)12-9-14/h4-13H,3H2,1-2H3/q+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4807 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -2.77415	SlogP: 3.4394	Reactive groups: 0

Topological Properties
Globularity: 0.027029	Sterimol/B1: 2.07682	Sterimol/B2: 2.49972	Sterimol/B3: 3.79212
Sterimol/B4: 6.9241	Sterimol/L: 16.0775

Surface and Volume Properties
Accessible surface: 496.959	Positive charged surface: 332.346	Negative charged surface: 164.612	Volume: 258.375
Hydrophobic surface: 438.983	Hydrophilic surface: 57.976

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.