MMsINC Database Search


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

MMsINC code: MMs02222406

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(cccc2C)c(\C=C\c2ccc(N(C)C)cc2)c(c1)C

InChI:

InChI=1/C21H22N2/c1-15-6-5-7-20-19(16(2)14-22-21(15)20)13-10-17-8-11-18(12-9-17)23(3)4/h5-14H,1-4H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.277 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.09595	SlogP: 5.08804	Reactive groups: 0

Topological Properties
Globularity: 0.0394957	Sterimol/B1: 3.14862	Sterimol/B2: 3.67802	Sterimol/B3: 4.72757
Sterimol/B4: 5.60155	Sterimol/L: 17.8962

Surface and Volume Properties
Accessible surface: 587.387	Positive charged surface: 410.438	Negative charged surface: 172.047	Volume: 326.5
Hydrophobic surface: 574.293	Hydrophilic surface: 13.094

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.