MMsINC Database Search


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MMsINC code: MMs02261544

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1cc(N)ccc1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5521 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.82691	SlogP: 1.41744	Reactive groups: 0

Topological Properties
Globularity: 0.0337749	Sterimol/B1: 2.79592	Sterimol/B2: 2.90729	Sterimol/B3: 3.82665
Sterimol/B4: 4.91193	Sterimol/L: 15.187

Surface and Volume Properties
Accessible surface: 466.398	Positive charged surface: 254.892	Negative charged surface: 211.507	Volume: 240.125
Hydrophobic surface: 335.635	Hydrophilic surface: 130.763

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

search links for this molecule:

Parent related molecule:

MMs02261543
NCID-ZINC01610705