MMsINC Database Search


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

MMsINC code: MMs01725062

Type: Tautomer
Formula: C₁₇H₁₉N₃

SMILES:

N1CCN=C1CN(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.694 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -3.49637	SlogP: 2.9613	Reactive groups: 0

Topological Properties
Globularity: 0.134331	Sterimol/B1: 3.00657	Sterimol/B2: 3.33844	Sterimol/B3: 4.09888
Sterimol/B4: 8.40591	Sterimol/L: 13.8059

Surface and Volume Properties
Accessible surface: 518.635	Positive charged surface: 352.984	Negative charged surface: 165.651	Volume: 279.875
Hydrophobic surface: 457.811	Hydrophilic surface: 60.824

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:

Parent related molecule:

MMs01725061
FDA-ZINC00057204