MMsINC Database Search


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MMsINC code: MMs01839965

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)CCOC)cc(cc2)C

InChI:

InChI=1/C16H20N2O3/c1-11-4-5-15-13(8-11)9-14(16(20)17-15)10-18(12(2)19)6-7-21-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5072 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.91528	SlogP: 1.82542	Reactive groups: 0

Topological Properties
Globularity: 0.0559141	Sterimol/B1: 2.73862	Sterimol/B2: 3.32335	Sterimol/B3: 3.85393
Sterimol/B4: 5.99204	Sterimol/L: 16.6634

Surface and Volume Properties
Accessible surface: 527.029	Positive charged surface: 378.351	Negative charged surface: 148.679	Volume: 286
Hydrophobic surface: 437.656	Hydrophilic surface: 89.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.