MMsINC Database Search


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

MMsINC code: MMs00843335

Type: Ionized
Formula: C₁₈H₂₇N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C18H26N4O/c1-21(2)11-10-19-18(23)14-8-9-17-16(12-14)20-13-22(17)15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4858 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -3.18936	SlogP: 1.5113	Reactive groups: 0

Topological Properties
Globularity: 0.0389586	Sterimol/B1: 2.47762	Sterimol/B2: 2.65346	Sterimol/B3: 4.55144
Sterimol/B4: 6.03619	Sterimol/L: 19.3849

Surface and Volume Properties
Accessible surface: 613.102	Positive charged surface: 490.943	Negative charged surface: 122.158	Volume: 332.25
Hydrophobic surface: 484.916	Hydrophilic surface: 128.186

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:

MMs00843334
CHEMDIV-ZINC00220494