MMsINC Database Search


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MMsINC code: MMs01370525

Type: Neutral
Formula: C₁₅H₁₅N₂O₃+

SMILES:

O1CCOc2c1cc(cc2)C(=O)C[n+]1ccc(N)cc1

InChI:

InChI=1/C15H14N2O3/c16-12-3-5-17(6-4-12)10-13(18)11-1-2-14-15(9-11)20-8-7-19-14/h1-6,9,16H,7-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1747 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -2.06609	SlogP: 1.4768	Reactive groups: 0

Topological Properties
Globularity: 0.0481158	Sterimol/B1: 2.73555	Sterimol/B2: 3.43633	Sterimol/B3: 3.82788
Sterimol/B4: 5.19834	Sterimol/L: 17.036

Surface and Volume Properties
Accessible surface: 499.737	Positive charged surface: 364.773	Negative charged surface: 134.964	Volume: 256
Hydrophobic surface: 362.437	Hydrophilic surface: 137.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.