MMsINC Database Search


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MMsINC code: MMs00812407

Type: Neutral
Formula: C₁₂H₁₆NO+

SMILES:

O(C)c1cc2c(cc1)C(=[N+](CC2)C)C

InChI:

InChI=1/C12H16NO/c1-9-12-5-4-11(14-3)8-10(12)6-7-13(9)2/h4-5,8H,6-7H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2964 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -1.89579	SlogP: 1.70257	Reactive groups: 0

Topological Properties
Globularity: 0.039332	Sterimol/B1: 2.10269	Sterimol/B2: 2.6551	Sterimol/B3: 3.23356
Sterimol/B4: 6.63429	Sterimol/L: 13.1709

Surface and Volume Properties
Accessible surface: 407.795	Positive charged surface: 324.056	Negative charged surface: 83.7397	Volume: 204
Hydrophobic surface: 391.416	Hydrophilic surface: 16.379

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.