MMsINC Database Search


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MMsINC code: MMs03252617

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O3/c1-12-4-6-13(7-5-12)17(20)19-18-11-14-8-9-15(21-2)10-16(14)22-3/h4-11H,1-3H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.101 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.11283	SlogP: 2.77612	Reactive groups: 0

Topological Properties
Globularity: 0.00483038	Sterimol/B1: 2.37804	Sterimol/B2: 2.51249	Sterimol/B3: 3.58668
Sterimol/B4: 5.81867	Sterimol/L: 19.699

Surface and Volume Properties
Accessible surface: 573.189	Positive charged surface: 395.336	Negative charged surface: 177.853	Volume: 294.625
Hydrophobic surface: 493.193	Hydrophilic surface: 79.996

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.