MMsINC Database Search


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MMsINC code: MMs02480263

Type: Ionized
Formula: C₇H₁₅N₂O+

SMILES:

O=C(N)C1CCC[NH+](C1)C

InChI:

InChI=1/C7H14N2O/c1-9-4-2-3-6(5-9)7(8)10/h6H,2-5H2,1H3,(H2,8,10)/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.639062 kcal/mol

Physical Properties
Molecular Weight: 143.21 g/mol	logS: -0.05146	SlogP: -1.6036	Reactive groups: 0

Topological Properties
Globularity: 0.129215	Sterimol/B1: 2.62653	Sterimol/B2: 2.76293	Sterimol/B3: 2.98253
Sterimol/B4: 5.44668	Sterimol/L: 10.6491

Surface and Volume Properties
Accessible surface: 337.777	Positive charged surface: 287.04	Negative charged surface: 50.7368	Volume: 153
Hydrophobic surface: 193.214	Hydrophilic surface: 144.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02480262
NCID-ZINC05608099