MMsINC Database Search


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MMsINC code: MMs03151309

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CCOc1ccc(cc1)\C=N\NC(=O)C)c1ccccc1C

InChI:

InChI=1/C18H20N2O3/c1-14-5-3-4-6-18(14)23-12-11-22-17-9-7-16(8-10-17)13-19-20-15(2)21/h3-10,13H,11-12H2,1-2H3,(H,20,21)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7193 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.83318	SlogP: 2.92282	Reactive groups: 0

Topological Properties
Globularity: 0.0340638	Sterimol/B1: 2.17793	Sterimol/B2: 2.22926	Sterimol/B3: 4.96973
Sterimol/B4: 5.88205	Sterimol/L: 21.2791

Surface and Volume Properties
Accessible surface: 627.053	Positive charged surface: 396.156	Negative charged surface: 230.897	Volume: 312.875
Hydrophobic surface: 531.528	Hydrophilic surface: 95.525

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.