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MMsINC code: MMs01072049

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

Oc1cc2c([nH]cc2CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3384 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.24575	SlogP: 1.97757	Reactive groups: 0

Topological Properties
Globularity: 0.0828713	Sterimol/B1: 2.34352	Sterimol/B2: 3.60077	Sterimol/B3: 4.05384
Sterimol/B4: 5.98573	Sterimol/L: 12.9458

Surface and Volume Properties
Accessible surface: 433.302	Positive charged surface: 322.372	Negative charged surface: 105.989	Volume: 212.75
Hydrophobic surface: 332.153	Hydrophilic surface: 101.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs01072050
CHEMSTAR-ZINC00001070