MMsINC Database Search


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MMsINC code: MMs02710810

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC)c1ccccc1\C=N\NC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O3/c1-3-23-17-7-5-4-6-15(17)13-19-20-18(21)12-14-8-10-16(22-2)11-9-14/h4-11,13H,3,12H2,1-2H3,(H,20,21)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.993 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.02759	SlogP: 2.78667	Reactive groups: 0

Topological Properties
Globularity: 0.0411431	Sterimol/B1: 2.57185	Sterimol/B2: 3.68826	Sterimol/B3: 3.74617
Sterimol/B4: 7.41024	Sterimol/L: 18.322

Surface and Volume Properties
Accessible surface: 598.909	Positive charged surface: 427.811	Negative charged surface: 171.098	Volume: 315.5
Hydrophobic surface: 509.238	Hydrophilic surface: 89.671

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.