MMsINC Database Search


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

MMsINC code: MMs02364104

Type: Neutral
Formula: C₂₀H₂₀N₂

SMILES:

n1cc2c(cc1)c(c1n(c3c(c1c2C)cccc3)C(C)C)C

InChI:

InChI=1/C20H20N2/c1-12(2)22-18-8-6-5-7-16(18)19-13(3)17-11-21-10-9-15(17)14(4)20(19)22/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.548 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -5.32402	SlogP: 5.63594	Reactive groups: 0

Topological Properties
Globularity: 0.0625436	Sterimol/B1: 2.00105	Sterimol/B2: 3.56312	Sterimol/B3: 3.64569
Sterimol/B4: 8.51665	Sterimol/L: 13.4403

Surface and Volume Properties
Accessible surface: 502.246	Positive charged surface: 301.666	Negative charged surface: 178.446	Volume: 299.25
Hydrophobic surface: 449.245	Hydrophilic surface: 53.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.