MMsINC Database Search


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MMsINC code: MMs03553084

Type: Neutral
Formula: C₁₂H₁₃N₂O+

SMILES:

Oc1ccc(cc1)-c1[nH]c2[n+](c1)CCC2

InChI:

InChI=1/C12H12N2O/c15-10-5-3-9(4-6-10)11-8-14-7-1-2-12(14)13-11/h3-6,8,15H,1-2,7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5019 kcal/mol

Physical Properties
Molecular Weight: 201.249 g/mol	logS: -2.10941	SlogP: 1.88737	Reactive groups: 0

Topological Properties
Globularity: 0.0191923	Sterimol/B1: 2.42318	Sterimol/B2: 2.49302	Sterimol/B3: 2.98994
Sterimol/B4: 4.83646	Sterimol/L: 14.1906

Surface and Volume Properties
Accessible surface: 416.688	Positive charged surface: 305.469	Negative charged surface: 111.219	Volume: 201.5
Hydrophobic surface: 300.845	Hydrophilic surface: 115.843

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.