MMsINC Database Search


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MMsINC code: MMs01331222

Type: Neutral
Formula: C₁₇H₁₉N₂O₂+

SMILES:

O=C(C)c1ccc[n+](c1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-13(15-7-4-3-5-8-15)18-17(21)12-19-10-6-9-16(11-19)14(2)20/h3-11,13H,12H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3353 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -2.57631	SlogP: 2.416	Reactive groups: 0

Topological Properties
Globularity: 0.0703268	Sterimol/B1: 2.31898	Sterimol/B2: 2.6209	Sterimol/B3: 5.25288
Sterimol/B4: 6.21807	Sterimol/L: 16.898

Surface and Volume Properties
Accessible surface: 558.025	Positive charged surface: 345.462	Negative charged surface: 212.563	Volume: 286.5
Hydrophobic surface: 436.449	Hydrophilic surface: 121.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.