MMsINC Database Search


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MMsINC code: MMs01840409

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)C)CCOC)C

InChI:

InChI=1/C16H20N2O3/c1-11-4-5-13-9-14(16(20)17-15(13)8-11)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)=51.5684 kcal/mol

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

Topological Properties
Globularity: 0.056528	Sterimol/B1: 3.11001	Sterimol/B2: 4.07339	Sterimol/B3: 4.09944
Sterimol/B4: 4.3267	Sterimol/L: 16.8319

Surface and Volume Properties
Accessible surface: 535.548	Positive charged surface: 384.867	Negative charged surface: 150.681	Volume: 285.875
Hydrophobic surface: 444.498	Hydrophilic surface: 91.05

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.