MMsINC Database Search


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

MMsINC code: MMs01050559

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H18N2O2/c1-13-5-4-7-15(11-13)19-17(21)12-20-16-8-3-2-6-14(16)9-10-18(20)22/h2-8,11H,9-10,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4846 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.01712	SlogP: 2.91289	Reactive groups: 0

Topological Properties
Globularity: 0.103013	Sterimol/B1: 3.36459	Sterimol/B2: 4.18756	Sterimol/B3: 4.35928
Sterimol/B4: 5.83678	Sterimol/L: 14.876

Surface and Volume Properties
Accessible surface: 541.239	Positive charged surface: 328.765	Negative charged surface: 212.473	Volume: 290.375
Hydrophobic surface: 466.617	Hydrophilic surface: 74.622

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.