MMsINC Database Search


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MMsINC code: MMs02154187

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C1NCc2[nH]cc(c2C1)CCC(OCC)=O

InChI:

InChI=1/C12H16N2O3/c1-2-17-12(16)4-3-8-6-13-10-7-14-11(15)5-9(8)10/h6,13H,2-5,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2026 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -0.96335	SlogP: 0.94904	Reactive groups: 1

Topological Properties
Globularity: 0.0555231	Sterimol/B1: 2.40498	Sterimol/B2: 4.23944	Sterimol/B3: 4.34677
Sterimol/B4: 5.26755	Sterimol/L: 15.1946

Surface and Volume Properties
Accessible surface: 469.942	Positive charged surface: 339.295	Negative charged surface: 130.647	Volume: 226.875
Hydrophobic surface: 266.351	Hydrophilic surface: 203.591

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: no related molecules available.