MMsINC Database Search


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MMsINC code: MMs00111883

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC(=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)/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.869 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.50982	SlogP: 3.6736	Reactive groups: 0

Topological Properties
Globularity: 0.0682712	Sterimol/B1: 2.99756	Sterimol/B2: 3.44046	Sterimol/B3: 3.52637
Sterimol/B4: 6.65268	Sterimol/L: 15.976

Surface and Volume Properties
Accessible surface: 518.923	Positive charged surface: 302.386	Negative charged surface: 216.537	Volume: 283.5
Hydrophobic surface: 432.886	Hydrophilic surface: 86.037

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00111884
ASINEX-ZINC00295340