MMsINC Database Search


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MMsINC code: MMs03577612

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

Oc1ccccc1\C=N\CCC[NH+](C)C

InChI:

InChI=1/C12H18N2O/c1-14(2)9-5-8-13-10-11-6-3-4-7-12(11)15/h3-4,6-7,10,15H,5,8-9H2,1-2H3/p+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8307 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -1.19908	SlogP: 0.3457	Reactive groups: 0

Topological Properties
Globularity: 0.0274572	Sterimol/B1: 2.33012	Sterimol/B2: 3.29433	Sterimol/B3: 3.78626
Sterimol/B4: 4.56739	Sterimol/L: 15.8365

Surface and Volume Properties
Accessible surface: 472.476	Positive charged surface: 370.643	Negative charged surface: 101.833	Volume: 226.25
Hydrophobic surface: 369.297	Hydrophilic surface: 103.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03577611
PUBCHEM-ZINC06169208