MMsINC Database Search


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MMsINC code: MMs01176044

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1cccc1CN(C(=O)c1cc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C18H18N2O2/c1-13(2)20(12-16-7-5-9-22-16)18(21)15-10-14-6-3-4-8-17(14)19-11-15/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=246.934 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.18745	SlogP: 4.145	Reactive groups: 0

Topological Properties
Globularity: 0.17491	Sterimol/B1: 2.23658	Sterimol/B2: 3.91193	Sterimol/B3: 4.69126
Sterimol/B4: 8.49306	Sterimol/L: 13.5302

Surface and Volume Properties
Accessible surface: 511.198	Positive charged surface: 286.293	Negative charged surface: 219.734	Volume: 285
Hydrophobic surface: 417.416	Hydrophilic surface: 93.782

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.