MMsINC Database Search


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MMsINC code: MMs02862452

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1c(C(=O)NCc2ccccc2)c(ccc1C(C)C)C

InChI:

InChI=1/C18H21NO2/c1-12(2)15-10-9-13(3)16(17(15)20)18(21)19-11-14-7-5-4-6-8-14/h4-10,12,20H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3846 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.60179	SlogP: 4.02042	Reactive groups: 0

Topological Properties
Globularity: 0.0925151	Sterimol/B1: 2.19182	Sterimol/B2: 3.16953	Sterimol/B3: 4.45428
Sterimol/B4: 7.89055	Sterimol/L: 15.4381

Surface and Volume Properties
Accessible surface: 558.851	Positive charged surface: 338.947	Negative charged surface: 219.904	Volume: 296.875
Hydrophobic surface: 444.065	Hydrophilic surface: 114.786

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.