MMsINC Database Search


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MMsINC code: MMs02194284

Type: Neutral
Formula: C₁₄H₁₉N₂O₂+

SMILES:

O(C(=O)c1c2[nH]cc(c2ccc1)C[N+](C)(C)C)C

InChI:

InChI=1/C14H18N2O2/c1-16(2,3)9-10-8-15-13-11(10)6-5-7-12(13)14(17)18-4/h5-8H,9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7563 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -1.79758	SlogP: 2.4271	Reactive groups: 0

Topological Properties
Globularity: 0.0629473	Sterimol/B1: 2.43193	Sterimol/B2: 3.01498	Sterimol/B3: 4.31472
Sterimol/B4: 6.26244	Sterimol/L: 14.9202

Surface and Volume Properties
Accessible surface: 470.593	Positive charged surface: 375.794	Negative charged surface: 92.3087	Volume: 253.375
Hydrophobic surface: 347.75	Hydrophilic surface: 122.843

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.