MMsINC Database Search


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MMsINC code: MMs02616059

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O1CCc2cc(ccc12)CCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H21NO2/c22-20(21-11-9-16-3-1-2-4-18(16)14-21)8-6-15-5-7-19-17(13-15)10-12-23-19/h1-5,7,13H,6,8-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0441 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -3.55443	SlogP: 3.40531	Reactive groups: 0

Topological Properties
Globularity: 0.0684438	Sterimol/B1: 3.30904	Sterimol/B2: 3.86946	Sterimol/B3: 3.98729
Sterimol/B4: 6.64599	Sterimol/L: 17.2027

Surface and Volume Properties
Accessible surface: 583.503	Positive charged surface: 390.828	Negative charged surface: 192.675	Volume: 310.625
Hydrophobic surface: 537.425	Hydrophilic surface: 46.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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.