MMsINC Database Search


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MMsINC code: MMs00170731

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(NC(=O)c3ccccc3)cc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4479 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.30493	SlogP: 5.36394	Reactive groups: 0

Topological Properties
Globularity: 0.00787279	Sterimol/B1: 2.53796	Sterimol/B2: 2.69193	Sterimol/B3: 2.81003
Sterimol/B4: 6.20798	Sterimol/L: 21.1164

Surface and Volume Properties
Accessible surface: 630.972	Positive charged surface: 352.546	Negative charged surface: 278.426	Volume: 337.375
Hydrophobic surface: 559.814	Hydrophilic surface: 71.158

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.