MMsINC Database Search


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MMsINC code: MMs00342462

Type: Ionized
Formula: C₁₂H₂₂N₃O+

SMILES:

O1CCN(CC1)CC[NH2+]Cc1n(ccc1)C

InChI:

InChI=1/C12H21N3O/c1-14-5-2-3-12(14)11-13-4-6-15-7-9-16-10-8-15/h2-3,5,13H,4,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0713 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: 0.21949	SlogP: 0.0463	Reactive groups: 0

Topological Properties
Globularity: 0.0755606	Sterimol/B1: 2.11323	Sterimol/B2: 2.56687	Sterimol/B3: 4.23821
Sterimol/B4: 5.82828	Sterimol/L: 15.0691

Surface and Volume Properties
Accessible surface: 494.114	Positive charged surface: 410.979	Negative charged surface: 83.1351	Volume: 243
Hydrophobic surface: 424.428	Hydrophilic surface: 69.686

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00342461
ASINEX-ZINC04488640