MMsINC Database Search


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MMsINC code: MMs00045191

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

OC(=O)c1ccc(N2CCN(CC2)C)cc1

InChI:

InChI=1/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.179 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.32842	SlogP: 1.1366	Reactive groups: 0

Topological Properties
Globularity: 0.0338581	Sterimol/B1: 2.68151	Sterimol/B2: 3.2747	Sterimol/B3: 3.4678
Sterimol/B4: 3.86936	Sterimol/L: 14.6246

Surface and Volume Properties
Accessible surface: 428.845	Positive charged surface: 323.724	Negative charged surface: 105.122	Volume: 217.125
Hydrophobic surface: 317.2	Hydrophilic surface: 111.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.