MMsINC Database Search


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MMsINC code: MMs01072050

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

Oc1cc2c([nH]cc2CC[NH+](C)C)cc1

InChI:

InChI=1/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2545 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.22136	SlogP: 0.56047	Reactive groups: 0

Topological Properties
Globularity: 0.0717127	Sterimol/B1: 2.43096	Sterimol/B2: 3.41698	Sterimol/B3: 4.09751
Sterimol/B4: 6.04979	Sterimol/L: 13.334

Surface and Volume Properties
Accessible surface: 442.122	Positive charged surface: 332.739	Negative charged surface: 104.664	Volume: 217.75
Hydrophobic surface: 291.632	Hydrophilic surface: 150.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01072049
CHEMSTAR-ZINC00001070