MMsINC Database Search


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

MMsINC code: MMs02262567

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(CCCCC2)c(Nc2cc(ccc2)C)c2c1cccc2

InChI:

InChI=1/C21H22N2/c1-15-8-7-9-16(14-15)22-21-17-10-3-2-4-12-19(17)23-20-13-6-5-11-18(20)21/h5-9,11,13-14H,2-4,10,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.51 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.67169	SlogP: 5.55566	Reactive groups: 0

Topological Properties
Globularity: 0.140955	Sterimol/B1: 3.05171	Sterimol/B2: 3.85651	Sterimol/B3: 4.89545
Sterimol/B4: 8.52866	Sterimol/L: 13.7966

Surface and Volume Properties
Accessible surface: 552.854	Positive charged surface: 354.598	Negative charged surface: 195.214	Volume: 312.625
Hydrophobic surface: 521.307	Hydrophilic surface: 31.547

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.