MMsINC Database Search


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MMsINC code: MMs02361794

Type: Neutral
Formula: C₁₅H₁₇N₂O+

SMILES:

O=C(Nc1ccccc1)CCc1[n+](cccc1)C

InChI:

InChI=1/C15H16N2O/c1-17-12-6-5-9-14(17)10-11-15(18)16-13-7-3-2-4-8-13/h2-9,12H,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5216 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -2.06266	SlogP: 2.44157	Reactive groups: 0

Topological Properties
Globularity: 0.0647257	Sterimol/B1: 2.36598	Sterimol/B2: 2.56324	Sterimol/B3: 4.34881
Sterimol/B4: 5.90271	Sterimol/L: 16.3696

Surface and Volume Properties
Accessible surface: 490.696	Positive charged surface: 331.103	Negative charged surface: 159.593	Volume: 252.5
Hydrophobic surface: 408.663	Hydrophilic surface: 82.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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.