MMsINC Database Search


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MMsINC code: MMs00285840

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)NCCOC=C)c1ccc(cc1)C

InChI:

InChI=1/C16H20N2O3/c1-3-21-9-8-17-16(20)13-10-15(19)18(11-13)14-6-4-12(2)5-7-14/h3-7,13H,1,8-11H2,2H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.794 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.19855	SlogP: 1.62422	Reactive groups: 1

Topological Properties
Globularity: 0.0444566	Sterimol/B1: 3.3816	Sterimol/B2: 3.80227	Sterimol/B3: 4.02641
Sterimol/B4: 4.49842	Sterimol/L: 19.0014

Surface and Volume Properties
Accessible surface: 571.491	Positive charged surface: 365.103	Negative charged surface: 206.388	Volume: 287.375
Hydrophobic surface: 452.711	Hydrophilic surface: 118.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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.