MMsINC Database Search


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

MMsINC code: MMs00570794

Type: Ionized
Formula: C₉H₁₉N₂O+

SMILES:

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

InChI:

InChI=1/C9H18N2O/c1-2-5-11-6-3-4-8(7-11)9(10)12/h8H,2-7H2,1H3,(H2,10,12)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.425893 kcal/mol

Physical Properties
Molecular Weight: 171.264 g/mol	logS: -0.58044	SlogP: -0.8234	Reactive groups: 0

Topological Properties
Globularity: 0.0825383	Sterimol/B1: 2.88149	Sterimol/B2: 3.17217	Sterimol/B3: 3.36828
Sterimol/B4: 5.0473	Sterimol/L: 12.9989

Surface and Volume Properties
Accessible surface: 398.024	Positive charged surface: 319.507	Negative charged surface: 78.5166	Volume: 187.125
Hydrophobic surface: 255.606	Hydrophilic surface: 142.418

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:

MMs00570793
CHEMBLOCK-ZINC04698329