MMsINC Database Search


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MMsINC code: MMs01522661

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CC(=O)NC1CCCc2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H23NO2/c1-14-10-11-17(12-15(14)2)23-13-20(22)21-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0736 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -5.22443	SlogP: 3.97151	Reactive groups: 0

Topological Properties
Globularity: 0.0483435	Sterimol/B1: 2.55886	Sterimol/B2: 3.93581	Sterimol/B3: 4.85849
Sterimol/B4: 5.75453	Sterimol/L: 17.5527

Surface and Volume Properties
Accessible surface: 595.804	Positive charged surface: 376.416	Negative charged surface: 219.388	Volume: 317.375
Hydrophobic surface: 548.178	Hydrophilic surface: 47.626

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.