MMsINC Database Search


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

MMsINC code: MMs00075680

Type: Ionized
Formula: C₁₈H₂₆N₃O+

SMILES:

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

InChI:

InChI=1/C18H25N3O/c1-5-15-13(4)18(14-10-8-9-11-16(14)19-15)20-17(22)12-21(6-2)7-3/h8-11H,5-7,12H2,1-4H3,(H,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7765 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -3.37906	SlogP: 1.96879	Reactive groups: 0

Topological Properties
Globularity: 0.0538901	Sterimol/B1: 2.48362	Sterimol/B2: 3.03849	Sterimol/B3: 3.93376
Sterimol/B4: 9.55101	Sterimol/L: 14.619

Surface and Volume Properties
Accessible surface: 580.843	Positive charged surface: 404.852	Negative charged surface: 170.474	Volume: 323.875
Hydrophobic surface: 463.868	Hydrophilic surface: 116.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

Parent related molecule:

MMs00075679
ASINEX-ZINC00104412