MMsINC Database Search


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MMsINC code: MMs03372417

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])CCc1ccccc1-c1ccc(N)cc1

InChI:

InChI=1/C15H15NO2/c16-13-8-5-12(6-9-13)14-4-2-1-3-11(14)7-10-15(17)18/h1-6,8-9H,7,10,16H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9223 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.70538	SlogP: 1.61827	Reactive groups: 0

Topological Properties
Globularity: 0.142714	Sterimol/B1: 3.38698	Sterimol/B2: 3.42061	Sterimol/B3: 3.49533
Sterimol/B4: 8.02757	Sterimol/L: 12.8172

Surface and Volume Properties
Accessible surface: 466.857	Positive charged surface: 264.897	Negative charged surface: 201.398	Volume: 240
Hydrophobic surface: 310.256	Hydrophilic surface: 156.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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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Parent related molecule:

MMs03372416
PUBCHEM-ZINC05757184