MMsINC Database Search


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

MMsINC code: MMs03264505

Type: Neutral
Formula: C₂₁H₂₇N₃

SMILES:

n1c2c(cccc2)c(NN(CCCC)CCCC)c2c1cccc2

InChI:

InChI=1/C21H27N3/c1-3-5-15-24(16-6-4-2)23-21-17-11-7-9-13-19(17)22-20-14-10-8-12-18(20)21/h7-14H,3-6,15-16H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.028 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -5.29626	SlogP: 5.6171	Reactive groups: 0

Topological Properties
Globularity: 0.352955	Sterimol/B1: 4.37831	Sterimol/B2: 4.39202	Sterimol/B3: 5.92775
Sterimol/B4: 6.48079	Sterimol/L: 14.5149

Surface and Volume Properties
Accessible surface: 589.372	Positive charged surface: 400.963	Negative charged surface: 183.12	Volume: 344.75
Hydrophobic surface: 520.838	Hydrophilic surface: 68.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.