MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01181036

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1cccnc1)C(C)C

InChI:

InChI=1/C18H20N2O2/c1-13(2)20(12-14-4-3-8-19-11-14)18(21)16-5-6-17-15(10-16)7-9-22-17/h3-6,8,10-11,13H,7,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=263.011 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.82345	SlogP: 3.33367	Reactive groups: 0

Topological Properties
Globularity: 0.167259	Sterimol/B1: 2.21278	Sterimol/B2: 3.94244	Sterimol/B3: 4.0429
Sterimol/B4: 8.55762	Sterimol/L: 13.3303

Surface and Volume Properties
Accessible surface: 511.075	Positive charged surface: 357.257	Negative charged surface: 153.818	Volume: 290.25
Hydrophobic surface: 414.304	Hydrophilic surface: 96.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.