MMsINC Database Search


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MMsINC code: MMs00274399

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

OC(=O)c1cc(ncc1)N1CC(CCC1)C

InChI:

InChI=1/C12H16N2O2/c1-9-3-2-6-14(8-9)11-7-10(12(15)16)4-5-13-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1864 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.29073	SlogP: 2.0161	Reactive groups: 0

Topological Properties
Globularity: 0.045598	Sterimol/B1: 2.77882	Sterimol/B2: 3.30162	Sterimol/B3: 3.30879
Sterimol/B4: 5.6759	Sterimol/L: 14.086

Surface and Volume Properties
Accessible surface: 433.846	Positive charged surface: 321.695	Negative charged surface: 112.151	Volume: 215.875
Hydrophobic surface: 297.128	Hydrophilic surface: 136.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00274400
ASINEX-ZINC02527395