MMsINC Database Search


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MMsINC code: MMs02338966

Type: Ionized
Formula: C₆H₁₅N₂O₂+

SMILES:

O=C([O-])C([NH3+])(CCC[NH3+])C

InChI:

InChI=1/C6H14N2O2/c1-6(8,5(9)10)3-2-4-7/h2-4,7-8H2,1H3,(H,9,10)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0706 kcal/mol

Physical Properties
Molecular Weight: 147.198 g/mol	logS: 0.08848	SlogP: -3.241	Reactive groups: 0

Topological Properties
Globularity: 0.195164	Sterimol/B1: 2.25855	Sterimol/B2: 2.83085	Sterimol/B3: 4.10865
Sterimol/B4: 4.48538	Sterimol/L: 10.9085

Surface and Volume Properties
Accessible surface: 347.272	Positive charged surface: 268.657	Negative charged surface: 78.6146	Volume: 150.5
Hydrophobic surface: 126.627	Hydrophilic surface: 220.645

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

MMs02338965
NCID-ZINC01712176