MMsINC Database Search


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MMsINC code: MMs00111884

Type: Ionized
Formula: C₁₈H₁₈NO₂-

SMILES:

O=C([O-])C1(CC(Nc2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-17(21)18(14-7-3-1-4-8-14)12-11-16(13-18)19-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,21)/p-1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4176 kcal/mol

Physical Properties
Molecular Weight: 280.347 g/mol	logS: -3.77027	SlogP: 2.3389	Reactive groups: 0

Topological Properties
Globularity: 0.0924166	Sterimol/B1: 2.62451	Sterimol/B2: 3.43235	Sterimol/B3: 3.82011
Sterimol/B4: 6.29076	Sterimol/L: 16.1502

Surface and Volume Properties
Accessible surface: 521.461	Positive charged surface: 287.45	Negative charged surface: 234.011	Volume: 284.125
Hydrophobic surface: 441.38	Hydrophilic surface: 80.081

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

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:

MMs00111883
ASINEX-ZINC00295340