MMsINC Database Search


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MMsINC code: MMs01958433

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(CCCC)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C22H18N2O2/c1-2-3-12-26-14-8-9-19-18(13-14)16-10-11-23-20-15-6-4-5-7-17(15)22(25)24(19)21(16)20/h4-11,13H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2572 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.1568	SlogP: 5.0373	Reactive groups: 0

Topological Properties
Globularity: 0.00588415	Sterimol/B1: 2.37936	Sterimol/B2: 2.38083	Sterimol/B3: 4.60362
Sterimol/B4: 6.14832	Sterimol/L: 20.0185

Surface and Volume Properties
Accessible surface: 605.01	Positive charged surface: 369.099	Negative charged surface: 218.325	Volume: 333.125
Hydrophobic surface: 524.855	Hydrophilic surface: 80.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.