MMsINC Database Search


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

MMsINC code: MMs00968399

Type: Neutral
Formula: C₂₀H₂₀N₂

SMILES:

n1c2c(CCC2)c(Nc2ccc(cc2)CC)c2c1cccc2

InChI:

InChI=1/C20H20N2/c1-2-14-10-12-15(13-11-14)21-20-16-6-3-4-8-18(16)22-19-9-5-7-17(19)20/h3-4,6,8,10-13H,2,5,7,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0302 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -5.15647	SlogP: 5.02941	Reactive groups: 0

Topological Properties
Globularity: 0.122167	Sterimol/B1: 2.80129	Sterimol/B2: 4.95036	Sterimol/B3: 5.90688
Sterimol/B4: 6.0306	Sterimol/L: 14.6068

Surface and Volume Properties
Accessible surface: 551.274	Positive charged surface: 360.368	Negative charged surface: 188.678	Volume: 304.125
Hydrophobic surface: 493.393	Hydrophilic surface: 57.881

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.