MMsINC Database Search


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

MMsINC code: MMs00815421

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(CC)c1ccc(\N=C\c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C18H18N2O/c1-3-21-15-10-8-14(9-11-15)19-12-17-13(2)20-18-7-5-4-6-16(17)18/h4-12,20H,3H2,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3511 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.2905	SlogP: 4.62562	Reactive groups: 0

Topological Properties
Globularity: 0.0210804	Sterimol/B1: 2.78948	Sterimol/B2: 3.09917	Sterimol/B3: 4.27675
Sterimol/B4: 5.9595	Sterimol/L: 17.6003

Surface and Volume Properties
Accessible surface: 555.521	Positive charged surface: 342.092	Negative charged surface: 207.398	Volume: 287.5
Hydrophobic surface: 483.426	Hydrophilic surface: 72.095

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.