MMsINC Database Search


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MMsINC code: MMs01724879

Type: Ionized
Formula: C₁₀H₂₂N₃O+

SMILES:

O=C(N(CC)CC)N1CC[NH+](CC1)C

InChI:

InChI=1/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2257 kcal/mol

Physical Properties
Molecular Weight: 200.306 g/mol	logS: -0.06911	SlogP: -0.7215	Reactive groups: 0

Topological Properties
Globularity: 0.0988735	Sterimol/B1: 2.40171	Sterimol/B2: 3.05629	Sterimol/B3: 3.73171
Sterimol/B4: 6.04084	Sterimol/L: 13.0372

Surface and Volume Properties
Accessible surface: 433.645	Positive charged surface: 373.794	Negative charged surface: 59.8509	Volume: 221
Hydrophobic surface: 323.598	Hydrophilic surface: 110.047

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:

MMs01724878
FDA-ZINC00001288