MMsINC Database Search


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MMsINC code: MMs00433263

Type: Neutral
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C[n+]1ccc(N)c(C)c1C

InChI:

InChI=1/C16H18N2O2/c1-11-12(2)18(9-8-15(11)17)10-16(19)13-4-6-14(20-3)7-5-13/h4-9,17H,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8881 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -2.34073	SlogP: 2.33104	Reactive groups: 0

Topological Properties
Globularity: 0.0683973	Sterimol/B1: 2.37743	Sterimol/B2: 3.15335	Sterimol/B3: 4.12363
Sterimol/B4: 6.1123	Sterimol/L: 16.9561

Surface and Volume Properties
Accessible surface: 510.654	Positive charged surface: 355.523	Negative charged surface: 155.131	Volume: 274.5
Hydrophobic surface: 405.372	Hydrophilic surface: 105.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.