MMsINC Database Search


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MMsINC code: MMs03258119

Type: Tautomer
Formula: C₁₈H₁₈NO₂+

SMILES:

OC=1c2c(cccc2)C(=O)C=1c1ccc([N+](C)(C)C)cc1

InChI:

InChI=1/C18H17NO2/c1-19(2,3)13-10-8-12(9-11-13)16-17(20)14-6-4-5-7-15(14)18(16)21/h4-11H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.612 kcal/mol

Physical Properties
Molecular Weight: 280.347 g/mol	logS: -3.56661	SlogP: 3.5059	Reactive groups: 1

Topological Properties
Globularity: 0.0555293	Sterimol/B1: 2.74852	Sterimol/B2: 3.22372	Sterimol/B3: 3.8414
Sterimol/B4: 5.4715	Sterimol/L: 15.8184

Surface and Volume Properties
Accessible surface: 523.256	Positive charged surface: 359.768	Negative charged surface: 163.487	Volume: 282.5
Hydrophobic surface: 393.814	Hydrophilic surface: 129.442

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

search links for this molecule:

Parent related molecule:

MMs03258118
PUBCHEM-ZINC05401040