MMsINC Database Search


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

MMsINC code: MMs03254299

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1cc(ccc1)\C=N\NC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H18N2O2/c1-12(2)14-6-8-15(9-7-14)17(21)19-18-11-13-4-3-5-16(20)10-13/h3-12,20H,1-2H3,(H,19,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0812 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.68056	SlogP: 3.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0194717	Sterimol/B1: 2.35578	Sterimol/B2: 3.03486	Sterimol/B3: 4.88998
Sterimol/B4: 5.17334	Sterimol/L: 18.384

Surface and Volume Properties
Accessible surface: 565.126	Positive charged surface: 342.017	Negative charged surface: 223.109	Volume: 287.5
Hydrophobic surface: 393.991	Hydrophilic surface: 171.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.