MMsINC Database Search


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MMsINC code: MMs03732522

Type: Ionized
Formula: C₇H₁₉N₃O+2

SMILES:

O=C(NCC[NH+](C)C)C([NH3+])C

InChI:

InChI=1/C7H17N3O/c1-6(8)7(11)9-4-5-10(2)3/h6H,4-5,8H2,1-3H3,(H,9,11)/p+2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8694 kcal/mol

Physical Properties
Molecular Weight: 161.249 g/mol	logS: 0.36921	SlogP: -3.1225	Reactive groups: 0

Topological Properties
Globularity: 0.0735178	Sterimol/B1: 2.24214	Sterimol/B2: 2.40183	Sterimol/B3: 3.84082
Sterimol/B4: 4.60731	Sterimol/L: 13.1927

Surface and Volume Properties
Accessible surface: 406.253	Positive charged surface: 360.702	Negative charged surface: 45.5512	Volume: 181.375
Hydrophobic surface: 220.091	Hydrophilic surface: 186.162

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

MMs03732521
PUBCHEM-ZINC06442561