MMsINC Database Search


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

MMsINC code: MMs02410223

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

N(=Nc1ccc(cc1)CC)c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C20H19N3/c1-2-15-3-11-19(12-4-15)22-23-20-13-7-17(8-14-20)16-5-9-18(21)10-6-16/h3-14H,2,21H2,1H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4509 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -6.41408	SlogP: 5.91357	Reactive groups: 0

Topological Properties
Globularity: 0.00760779	Sterimol/B1: 2.01475	Sterimol/B2: 3.4671	Sterimol/B3: 3.95288
Sterimol/B4: 4.0608	Sterimol/L: 21.1655

Surface and Volume Properties
Accessible surface: 608.298	Positive charged surface: 336.962	Negative charged surface: 258.36	Volume: 313.25
Hydrophobic surface: 523.16	Hydrophilic surface: 85.138

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.