MMsINC Database Search


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MMsINC code: MMs03372421

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])CCc1ccccc1-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3484 kcal/mol

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

Topological Properties
Globularity: 0.205496	Sterimol/B1: 3.22357	Sterimol/B2: 3.43283	Sterimol/B3: 4.22356
Sterimol/B4: 7.84996	Sterimol/L: 12.0996

Surface and Volume Properties
Accessible surface: 467.681	Positive charged surface: 261.07	Negative charged surface: 206.056	Volume: 241.125
Hydrophobic surface: 310.24	Hydrophilic surface: 157.441

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:

MMs03372420
PUBCHEM-ZINC05757186