MMsINC Database Search


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MMsINC code: MMs03833601

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)NCCCOC=C

InChI:

InChI=1/C14H20N2O4/c1-4-20-9-5-8-15-14(17)16-12-7-6-11(18-2)10-13(12)19-3/h4,6-7,10H,1,5,8-9H2,2-3H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1213 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.01456	SlogP: 2.3755	Reactive groups: 1

Topological Properties
Globularity: 0.0115166	Sterimol/B1: 1.969	Sterimol/B2: 2.72341	Sterimol/B3: 2.75095
Sterimol/B4: 8.47642	Sterimol/L: 19.7266

Surface and Volume Properties
Accessible surface: 576.46	Positive charged surface: 436.318	Negative charged surface: 140.142	Volume: 277.125
Hydrophobic surface: 451.19	Hydrophilic surface: 125.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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.