MMsINC Database Search


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MMsINC code: MMs02656329

Type: Neutral
Formula: C₁₃H₁₉N₂O+

SMILES:

Oc1ccc(cc1)/C(=C\N(C)C)/C=[N+](C)C

InChI:

InChI=1/C13H18N2O/c1-14(2)9-12(10-15(3)4)11-5-7-13(16)8-6-11/h5-10H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.839 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.17348	SlogP: 1.6376	Reactive groups: 0

Topological Properties
Globularity: 0.173005	Sterimol/B1: 3.12285	Sterimol/B2: 4.10844	Sterimol/B3: 4.98793
Sterimol/B4: 5.8686	Sterimol/L: 11.6074

Surface and Volume Properties
Accessible surface: 446.055	Positive charged surface: 381.929	Negative charged surface: 64.1259	Volume: 232.875
Hydrophobic surface: 381.187	Hydrophilic surface: 64.868

Pharmacophoric Properties
Hydrogen bond donors: 1	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.