MMsINC Database Search


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MMsINC code: MMs03245555

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

[O-]\[N+](=C\c1ccc[n+](c1)C)\C(C)(C)C

InChI:

InChI=1/C11H17N2O/c1-11(2,3)13(14)9-10-6-5-7-12(4)8-10/h5-9H,1-4H3/q+1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1502 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.41216	SlogP: 1.598	Reactive groups: 0

Topological Properties
Globularity: 0.0714267	Sterimol/B1: 2.42208	Sterimol/B2: 2.49701	Sterimol/B3: 4.63256
Sterimol/B4: 5.69325	Sterimol/L: 13.0136

Surface and Volume Properties
Accessible surface: 422.531	Positive charged surface: 310.88	Negative charged surface: 111.651	Volume: 208.75
Hydrophobic surface: 301.239	Hydrophilic surface: 121.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.