MMsINC Database Search


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MMsINC code: MMs00137874

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

Oc1ccccc1C(CC(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c22-19-12-6-5-11-17(19)18(16-9-3-1-4-10-16)15-20(23)21-13-7-2-8-14-21/h1,3-6,9-12,18,22H,2,7-8,13-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6282 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.40307	SlogP: 3.9267	Reactive groups: 0

Topological Properties
Globularity: 0.183837	Sterimol/B1: 2.10147	Sterimol/B2: 4.2003	Sterimol/B3: 4.22335
Sterimol/B4: 8.52928	Sterimol/L: 14.0848

Surface and Volume Properties
Accessible surface: 567.858	Positive charged surface: 380.523	Negative charged surface: 187.334	Volume: 317.75
Hydrophobic surface: 516.851	Hydrophilic surface: 51.007

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

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.