MMsINC Database Search


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

MMsINC code: MMs00255611

Type: Ionized
Formula: C₁₀H₂₁N₂O+

SMILES:

O=C(N(CC)CC)C1CC[NH2+]CC1

InChI:

InChI=1/C10H20N2O/c1-3-12(4-2)10(13)9-5-7-11-8-6-9/h9,11H,3-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.7635 kcal/mol

Physical Properties
Molecular Weight: 185.291 g/mol	logS: -0.36295	SlogP: -0.1718	Reactive groups: 0

Topological Properties
Globularity: 0.106069	Sterimol/B1: 2.33967	Sterimol/B2: 2.91315	Sterimol/B3: 3.40964
Sterimol/B4: 6.3553	Sterimol/L: 11.9029

Surface and Volume Properties
Accessible surface: 411.856	Positive charged surface: 343.651	Negative charged surface: 68.2055	Volume: 206
Hydrophobic surface: 293.115	Hydrophilic surface: 118.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00255610
ASINEX-ZINC01664921