MMsINC Database Search


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MMsINC code: MMs02642339

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

Oc1ccccc1-c1[n+](c2c(n1C)cccc2)C

InChI:

InChI=1/C15H14N2O/c1-16-12-8-4-5-9-13(12)17(2)15(16)11-7-3-6-10-14(11)18/h3-10H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0876 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -3.89192	SlogP: 3.0938	Reactive groups: 0

Topological Properties
Globularity: 0.0856547	Sterimol/B1: 2.0252	Sterimol/B2: 3.26934	Sterimol/B3: 3.47739
Sterimol/B4: 6.9032	Sterimol/L: 13.7165

Surface and Volume Properties
Accessible surface: 451.338	Positive charged surface: 312.33	Negative charged surface: 139.008	Volume: 244.5
Hydrophobic surface: 362.901	Hydrophilic surface: 88.437

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.