MMsINC Database Search


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MMsINC code: MMs02375477

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

Oc1ccc2c(cccc2)c1CCC(=O)NC1CCCCC1

InChI:

InChI=1/C19H23NO2/c21-18-12-10-14-6-4-5-9-16(14)17(18)11-13-19(22)20-15-7-2-1-3-8-15/h4-6,9-10,12,15,21H,1-3,7-8,11,13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5852 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.46147	SlogP: 3.92687	Reactive groups: 0

Topological Properties
Globularity: 0.0440114	Sterimol/B1: 2.60212	Sterimol/B2: 3.04811	Sterimol/B3: 3.6822
Sterimol/B4: 7.52739	Sterimol/L: 16.7508

Surface and Volume Properties
Accessible surface: 570.036	Positive charged surface: 375.553	Negative charged surface: 184.544	Volume: 305.875
Hydrophobic surface: 489.438	Hydrophilic surface: 80.598

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

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Ions/Tautomers related molecules: no related molecules available.