MMsINC Database Search


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

MMsINC code: MMs01418981

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1n(-c2ccccc2)c(N)cc1-c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C21H23N3/c22-21-15-20(23-24(21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h2,5-6,9-16H,1,3-4,7-8,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7822 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.91409	SlogP: 5.1692	Reactive groups: 0

Topological Properties
Globularity: 0.0315296	Sterimol/B1: 3.17844	Sterimol/B2: 3.49577	Sterimol/B3: 3.77707
Sterimol/B4: 6.28443	Sterimol/L: 19.4251

Surface and Volume Properties
Accessible surface: 600.224	Positive charged surface: 376.787	Negative charged surface: 223.437	Volume: 331.25
Hydrophobic surface: 536.503	Hydrophilic surface: 63.721

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.