MMsINC Database Search


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MMsINC code: MMs03372361

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2606 kcal/mol

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

Topological Properties
Globularity: 0.04109	Sterimol/B1: 2.1077	Sterimol/B2: 3.05362	Sterimol/B3: 4.22938
Sterimol/B4: 4.2761	Sterimol/L: 16.4761

Surface and Volume Properties
Accessible surface: 485.587	Positive charged surface: 278.148	Negative charged surface: 204.183	Volume: 241.75
Hydrophobic surface: 325.541	Hydrophilic surface: 160.046

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:

MMs03372360
PUBCHEM-ZINC05757144