MMsINC Database Search


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MMsINC code: MMs01492725

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C(\C#N)/C(OCC(=O)NCCCC)=O

InChI:

InChI=1/C17H20N2O4/c1-3-4-9-19-16(20)12-23-17(21)14(11-18)10-13-5-7-15(22-2)8-6-13/h5-8,10H,3-4,9,12H2,1-2H3,(H,19,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0223 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.92654	SlogP: 2.06168	Reactive groups: 0

Topological Properties
Globularity: 0.00947714	Sterimol/B1: 2.66608	Sterimol/B2: 2.88277	Sterimol/B3: 3.63981
Sterimol/B4: 4.74673	Sterimol/L: 22.163

Surface and Volume Properties
Accessible surface: 625.128	Positive charged surface: 424.625	Negative charged surface: 200.502	Volume: 311.375
Hydrophobic surface: 442.748	Hydrophilic surface: 182.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.