MMsINC Database Search


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MMsINC code: MMs03945794

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CC)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-2-18-15-11-7-6-10-14(15)17-16(18)12-19-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0922 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -3.65151	SlogP: 3.5871	Reactive groups: 0

Topological Properties
Globularity: 0.0227013	Sterimol/B1: 2.0724	Sterimol/B2: 2.56197	Sterimol/B3: 3.4949
Sterimol/B4: 7.7097	Sterimol/L: 15.9176

Surface and Volume Properties
Accessible surface: 498.825	Positive charged surface: 316.649	Negative charged surface: 182.176	Volume: 258.875
Hydrophobic surface: 417.872	Hydrophilic surface: 80.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.