MMsINC Database Search


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MMsINC code: MMs00279365

Type: Ionized
Formula: C₁₁H₂₂N₃O₂+

SMILES:

O=C(NCC1[NH+](CCC1)CC)C(=O)NCC

InChI:

InChI=1/C11H21N3O2/c1-3-12-10(15)11(16)13-8-9-6-5-7-14(9)4-2/h9H,3-8H2,1-2H3,(H,12,15)(H,13,16)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6749 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -1.01598	SlogP: -1.6941	Reactive groups: 0

Topological Properties
Globularity: 0.0956226	Sterimol/B1: 2.75497	Sterimol/B2: 3.88487	Sterimol/B3: 4.05928
Sterimol/B4: 5.46876	Sterimol/L: 14.2109

Surface and Volume Properties
Accessible surface: 471.482	Positive charged surface: 374.141	Negative charged surface: 97.3414	Volume: 239.5
Hydrophobic surface: 336.094	Hydrophilic surface: 135.388

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

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:

MMs00279364
ASINEX-ZINC02852701