MMsINC Database Search


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

MMsINC code: MMs00378288

Type: Neutral
Formula: C₁₈H₃₀N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)C)C(c1ccc(cc1)C)c1nnnn1C(C)(C)C

InChI:

InChI=1/C18H28N6/c1-14-6-8-15(9-7-14)16(23-12-10-22(5)11-13-23)17-19-20-21-24(17)18(2,3)4/h6-9,16H,10-13H2,1-5H3/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.997 kcal/mol

Physical Properties
Molecular Weight: 330.48 g/mol	logS: -2.15414	SlogP: -0.35388	Reactive groups: 0

Topological Properties
Globularity: 0.158397	Sterimol/B1: 2.08909	Sterimol/B2: 3.63838	Sterimol/B3: 4.70175
Sterimol/B4: 10.8176	Sterimol/L: 13.6817

Surface and Volume Properties
Accessible surface: 592.13	Positive charged surface: 431.909	Negative charged surface: 127.21	Volume: 352.5
Hydrophobic surface: 473.186	Hydrophilic surface: 118.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs00378290
ASINEX-ZINC04847937