MMsINC Database Search


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MMsINC code: MMs03127787

Type: Ionized
Formula: C₈H₁₇N₂O+

SMILES:

O=C1NCCCCC1[NH+](C)C

InChI:

InChI=1/C8H16N2O/c1-10(2)7-5-3-4-6-9-8(7)11/h7H,3-6H2,1-2H3,(H,9,11)/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3644 kcal/mol

Physical Properties
Molecular Weight: 157.237 g/mol	logS: -0.39076	SlogP: -1.2004	Reactive groups: 0

Topological Properties
Globularity: 0.293586	Sterimol/B1: 2.69554	Sterimol/B2: 2.72183	Sterimol/B3: 4.03759
Sterimol/B4: 5.17923	Sterimol/L: 8.92643

Surface and Volume Properties
Accessible surface: 347.622	Positive charged surface: 296.942	Negative charged surface: 50.6791	Volume: 171.375
Hydrophobic surface: 244.649	Hydrophilic surface: 102.973

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

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Parent related molecule:

MMs03127786
PUBCHEM-ZINC04521419