MMsINC Database Search


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MMsINC code: MMs01073151

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)/C(=N\NC(=O)Cc1ccccc1)/C

InChI:

InChI=1/C17H18N2O2/c1-13(15-8-10-16(21-2)11-9-15)18-19-17(20)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,20)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.975 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.95616	SlogP: 2.77807	Reactive groups: 0

Topological Properties
Globularity: 0.0327402	Sterimol/B1: 1.969	Sterimol/B2: 3.61458	Sterimol/B3: 3.6221
Sterimol/B4: 6.9352	Sterimol/L: 18.7718

Surface and Volume Properties
Accessible surface: 559.8	Positive charged surface: 355.612	Negative charged surface: 204.188	Volume: 288.375
Hydrophobic surface: 495.659	Hydrophilic surface: 64.141

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.