MMsINC Database Search


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MMsINC code: MMs00314060

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1c2CCCc2nc2c1cc(cc2)CC

InChI:

InChI=1/C15H15NO2/c1-2-9-6-7-13-11(8-9)14(15(17)18)10-4-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8107 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.766	SlogP: 1.64931	Reactive groups: 0

Topological Properties
Globularity: 0.0494531	Sterimol/B1: 2.14981	Sterimol/B2: 4.03875	Sterimol/B3: 4.5087
Sterimol/B4: 5.17285	Sterimol/L: 14.0612

Surface and Volume Properties
Accessible surface: 450.271	Positive charged surface: 268.012	Negative charged surface: 177.081	Volume: 237
Hydrophobic surface: 336.021	Hydrophilic surface: 114.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00314059
ASINEX-ZINC04169237