MMsINC Database Search


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

MMsINC code: MMs00129099

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O/c1-12-8-9-17(13(2)10-12)21-19(22)16-11-14(3)20-18-7-5-4-6-15(16)18/h4-11H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5702 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.89119	SlogP: 4.41236	Reactive groups: 0

Topological Properties
Globularity: 0.019747	Sterimol/B1: 2.73226	Sterimol/B2: 2.89563	Sterimol/B3: 4.53015
Sterimol/B4: 6.35102	Sterimol/L: 15.9113

Surface and Volume Properties
Accessible surface: 552.512	Positive charged surface: 322.767	Negative charged surface: 224.627	Volume: 296
Hydrophobic surface: 512.243	Hydrophilic surface: 40.269

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.