MMsINC Database Search


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MMsINC code: MMs01729860

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(C(=O)c1cnc2c(cccc2)c1Nc1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C22H18N2O2/c1-2-26-22(25)18-14-23-19-12-6-5-11-17(19)21(18)24-20-13-7-9-15-8-3-4-10-16(15)20/h3-14H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.273 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.18056	SlogP: 5.3083	Reactive groups: 0

Topological Properties
Globularity: 0.184443	Sterimol/B1: 2.52493	Sterimol/B2: 4.25464	Sterimol/B3: 5.09106
Sterimol/B4: 12.1504	Sterimol/L: 13.3191

Surface and Volume Properties
Accessible surface: 603.771	Positive charged surface: 368.611	Negative charged surface: 224.134	Volume: 334.625
Hydrophobic surface: 531.006	Hydrophilic surface: 72.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.