MMsINC Database Search


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MMsINC code: MMs01936385

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)c1[nH]c2cc(OC)ccc2c1

InChI:

InChI=1/C15H18N2O3/c1-19-11-5-4-10-7-14(17-13(10)8-11)15(18)16-9-12-3-2-6-20-12/h4-5,7-8,12,17H,2-3,6,9H2,1H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6514 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.71923	SlogP: 2.0853	Reactive groups: 0

Topological Properties
Globularity: 0.0167791	Sterimol/B1: 2.66032	Sterimol/B2: 2.94089	Sterimol/B3: 3.18361
Sterimol/B4: 5.9635	Sterimol/L: 17.6488

Surface and Volume Properties
Accessible surface: 536.971	Positive charged surface: 379.532	Negative charged surface: 151.743	Volume: 266.125
Hydrophobic surface: 444.482	Hydrophilic surface: 92.489

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: no related molecules available.