MMsINC Database Search


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MMsINC code: MMs00103523

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1c2CC(CCc2nc2c1cccc2)C

InChI:

InChI=1/C15H15NO2/c1-9-6-7-13-11(8-9)14(15(17)18)10-4-2-3-5-12(10)16-13/h2-5,9H,6-8H2,1H3,(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3942 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.8073	SlogP: 1.72304	Reactive groups: 0

Topological Properties
Globularity: 0.0375404	Sterimol/B1: 2.88122	Sterimol/B2: 2.98301	Sterimol/B3: 4.37716
Sterimol/B4: 5.00442	Sterimol/L: 13.4903

Surface and Volume Properties
Accessible surface: 442.402	Positive charged surface: 257.386	Negative charged surface: 180.403	Volume: 233.125
Hydrophobic surface: 334.944	Hydrophilic surface: 107.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00103522
ASINEX-ZINC00267464