MMsINC Database Search


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

MMsINC code: MMs02472499

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C/c1ccc(N(C)C)c(C)c1C

InChI:

InChI=1/C21H22N2/c1-15-16(2)21(23(3)4)12-11-17(15)9-10-18-13-14-22-20-8-6-5-7-19(18)20/h5-14H,1-4H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.179 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.4094	SlogP: 5.08804	Reactive groups: 0

Topological Properties
Globularity: 0.108622	Sterimol/B1: 2.02465	Sterimol/B2: 3.79497	Sterimol/B3: 4.08377
Sterimol/B4: 8.02644	Sterimol/L: 14.445

Surface and Volume Properties
Accessible surface: 542.182	Positive charged surface: 377.372	Negative charged surface: 162.029	Volume: 323.125
Hydrophobic surface: 522.403	Hydrophilic surface: 19.779

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.