MMsINC Database Search


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MMsINC code: MMs01864380

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1Nc2c(C=C1CN(C(=O)COC)CCOC)cccc2

InChI:

InChI=1/C16H20N2O4/c1-21-8-7-18(15(19)11-22-2)10-13-9-12-5-3-4-6-14(12)17-16(13)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1097 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.57664	SlogP: 1.1435	Reactive groups: 0

Topological Properties
Globularity: 0.0806715	Sterimol/B1: 3.07649	Sterimol/B2: 3.1529	Sterimol/B3: 3.82351
Sterimol/B4: 7.50076	Sterimol/L: 15.7344

Surface and Volume Properties
Accessible surface: 553.88	Positive charged surface: 419.173	Negative charged surface: 134.707	Volume: 295.5
Hydrophobic surface: 456.668	Hydrophilic surface: 97.212

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.