MMsINC Database Search


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

MMsINC code: MMs03238163

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(cccc2)c(Nc2ccc(NCCC)cc2)c2c1cccc2

InChI:

InChI=1/C22H21N3/c1-2-15-23-16-11-13-17(14-12-16)24-22-18-7-3-5-9-20(18)25-21-10-6-4-8-19(21)22/h3-14,23H,2,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.917 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -5.76586	SlogP: 5.9535	Reactive groups: 0

Topological Properties
Globularity: 0.157675	Sterimol/B1: 2.07551	Sterimol/B2: 5.87328	Sterimol/B3: 6.19103
Sterimol/B4: 7.06207	Sterimol/L: 15.6029

Surface and Volume Properties
Accessible surface: 610.633	Positive charged surface: 384.534	Negative charged surface: 220.575	Volume: 338.125
Hydrophobic surface: 527.938	Hydrophilic surface: 82.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.