MMsINC Database Search


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MMsINC code: MMs03240620

Type: Neutral
Formula: C₁₂H₁₇N₂O+

SMILES:

OCc1[n+](c2c(n1CC)cccc2)CC

InChI:

InChI=1/C12H17N2O/c1-3-13-10-7-5-6-8-11(10)14(4-2)12(13)9-15/h5-8,15H,3-4,9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6741 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.82547	SlogP: 2.2601	Reactive groups: 0

Topological Properties
Globularity: 0.122907	Sterimol/B1: 2.35113	Sterimol/B2: 3.40861	Sterimol/B3: 5.18932
Sterimol/B4: 5.78811	Sterimol/L: 10.8883

Surface and Volume Properties
Accessible surface: 417.815	Positive charged surface: 299.861	Negative charged surface: 117.954	Volume: 217.125
Hydrophobic surface: 289.605	Hydrophilic surface: 128.21

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

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Ions/Tautomers related molecules: no related molecules available.