MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00479430

Type: Ionized
Formula: C₈H₁₇N₂O+

SMILES:

O=C(NC)C1[NH+](CCC1)CC

InChI:

InChI=1/C8H16N2O/c1-3-10-6-4-5-7(10)8(11)9-2/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)=25.5353 kcal/mol

Physical Properties
Molecular Weight: 157.237 g/mol	logS: -0.5162	SlogP: -1.2004	Reactive groups: 0

Topological Properties
Globularity: 0.148466	Sterimol/B1: 2.56037	Sterimol/B2: 2.99161	Sterimol/B3: 3.35647
Sterimol/B4: 6.43525	Sterimol/L: 10.9317

Surface and Volume Properties
Accessible surface: 379.324	Positive charged surface: 320.131	Negative charged surface: 59.1925	Volume: 174.75
Hydrophobic surface: 297.983	Hydrophilic surface: 81.341

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:

MMs00479429
AURORAFEINCHEMIE-ZINC06666996