MMsINC Database Search


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MMsINC code: MMs02301997

Type: Neutral
Formula: C₁₅H₁₆NO+

SMILES:

O=C(C([n+]1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C15H16NO/c1-2-14(16-11-7-4-8-12-16)15(17)13-9-5-3-6-10-13/h3-12,14H,2H2,1H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.742 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -2.62459	SlogP: 2.9036	Reactive groups: 0

Topological Properties
Globularity: 0.147419	Sterimol/B1: 2.30846	Sterimol/B2: 2.47609	Sterimol/B3: 4.83245
Sterimol/B4: 6.23317	Sterimol/L: 14.0328

Surface and Volume Properties
Accessible surface: 452.347	Positive charged surface: 276.93	Negative charged surface: 175.417	Volume: 236.25
Hydrophobic surface: 392.617	Hydrophilic surface: 59.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.