MMsINC Database Search


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

MMsINC code: MMs01205804

Type: Ionized
Formula: C₁₈H₂₇N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cnn(c1CCC)-c1ccccc1C

InChI:

InChI=1/C18H26N4O/c1-5-8-17-15(18(23)19-11-12-21(3)4)13-20-22(17)16-10-7-6-9-14(16)2/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4992 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -2.74927	SlogP: 1.00749	Reactive groups: 0

Topological Properties
Globularity: 0.0901242	Sterimol/B1: 1.969	Sterimol/B2: 2.47281	Sterimol/B3: 5.76219
Sterimol/B4: 8.4613	Sterimol/L: 17.8538

Surface and Volume Properties
Accessible surface: 621.943	Positive charged surface: 479.756	Negative charged surface: 142.187	Volume: 338.75
Hydrophobic surface: 500.969	Hydrophilic surface: 120.974

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:

MMs01205803
COMGENEX-ZINC06773839