MMsINC Database Search


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MMsINC code: MMs03251477

Type: Neutral
Formula: C₁₄H₁₆NO+

SMILES:

Oc1cc(-[n+]2c(cc(cc2C)C)C)ccc1

InChI:

InChI=1/C14H15NO/c1-10-7-11(2)15(12(3)8-10)13-5-4-6-14(16)9-13/h4-9H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6865 kcal/mol

Physical Properties
Molecular Weight: 214.288 g/mol	logS: -2.55897	SlogP: 2.59416	Reactive groups: 0

Topological Properties
Globularity: 0.104898	Sterimol/B1: 3.36409	Sterimol/B2: 3.44188	Sterimol/B3: 4.48675
Sterimol/B4: 4.74077	Sterimol/L: 12.9036

Surface and Volume Properties
Accessible surface: 438.828	Positive charged surface: 278.534	Negative charged surface: 160.295	Volume: 224.125
Hydrophobic surface: 380.379	Hydrophilic surface: 58.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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.