MMsINC Database Search


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

MMsINC code: MMs00828489

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(\C=C\c1ccc(N(C)C)cc1)c1ccc(N)cc1

InChI:

InChI=1/C17H18N2O/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,18H2,1-2H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6129 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.6118	SlogP: 3.2309	Reactive groups: 1

Topological Properties
Globularity: 0.00394737	Sterimol/B1: 2.37531	Sterimol/B2: 2.51451	Sterimol/B3: 4.26845
Sterimol/B4: 4.32447	Sterimol/L: 17.8654

Surface and Volume Properties
Accessible surface: 533.486	Positive charged surface: 342.497	Negative charged surface: 190.989	Volume: 278
Hydrophobic surface: 437.556	Hydrophilic surface: 95.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.