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MMsINC code: MMs02376543

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC1(CCNCC1C(=O)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0256 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.12918	SlogP: 2.6781	Reactive groups: 0

Topological Properties
Globularity: 0.1834	Sterimol/B1: 3.34808	Sterimol/B2: 4.00668	Sterimol/B3: 5.78985
Sterimol/B4: 5.87403	Sterimol/L: 12.4049

Surface and Volume Properties
Accessible surface: 503.32	Positive charged surface: 315.932	Negative charged surface: 187.388	Volume: 283.5
Hydrophobic surface: 432.756	Hydrophilic surface: 70.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02376544
NCID-ZINC01871871