MMsINC Database Search


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

MMsINC code: MMs02352757

Type: Neutral
Formula: C₂₀H₃₂N₃+

SMILES:

[NH+](CCCC(Nc1c2c(nc(C)c1C)cccc2)C)(CC)CC

InChI:

InChI=1/C20H31N3/c1-6-23(7-2)14-10-11-15(3)21-20-16(4)17(5)22-19-13-9-8-12-18(19)20/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,21,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5443 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -3.50241	SlogP: 3.35694	Reactive groups: 0

Topological Properties
Globularity: 0.107258	Sterimol/B1: 3.6654	Sterimol/B2: 4.23452	Sterimol/B3: 5.49876
Sterimol/B4: 6.47375	Sterimol/L: 16.908

Surface and Volume Properties
Accessible surface: 623.248	Positive charged surface: 449.681	Negative charged surface: 170.872	Volume: 359.25
Hydrophobic surface: 514.532	Hydrophilic surface: 108.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02352758
NCID-ZINC01729632