MMsINC Database Search


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

MMsINC code: MMs02803224

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

n1(cc(c2c1cccc2)CNc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H20N2/c1-3-9-18(10-4-1)16-24-17-19(21-13-7-8-14-22(21)24)15-23-20-11-5-2-6-12-20/h1-14,17,23H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0649 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -4.90105	SlogP: 5.8345	Reactive groups: 0

Topological Properties
Globularity: 0.0703688	Sterimol/B1: 2.3819	Sterimol/B2: 3.39686	Sterimol/B3: 4.90766
Sterimol/B4: 7.75894	Sterimol/L: 17.2719

Surface and Volume Properties
Accessible surface: 597.995	Positive charged surface: 338.374	Negative charged surface: 255.43	Volume: 331.625
Hydrophobic surface: 559.673	Hydrophilic surface: 38.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.