MMsINC Database Search


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

MMsINC code: MMs00061474

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccccc1Nc1cc(nc2c1cc(OC)cc2)C

InChI:

InChI=1/C18H18N2O2/c1-12-10-17(20-16-6-4-5-7-18(16)22-3)14-11-13(21-2)8-9-15(14)19-12/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.883 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.00789	SlogP: 4.30402	Reactive groups: 0

Topological Properties
Globularity: 0.0615152	Sterimol/B1: 2.24302	Sterimol/B2: 2.60474	Sterimol/B3: 4.28803
Sterimol/B4: 9.6472	Sterimol/L: 14.7766

Surface and Volume Properties
Accessible surface: 553.619	Positive charged surface: 385.468	Negative charged surface: 162.56	Volume: 293.25
Hydrophobic surface: 511.256	Hydrophilic surface: 42.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.