MMsINC Database Search


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MMsINC code: MMs00424398

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)Cc3ccccc3)cc(C)c1O)cccc2

InChI:

InChI=1/C22H18N2O3/c1-14-11-16(23-20(25)12-15-7-3-2-4-8-15)13-17(21(14)26)22-24-18-9-5-6-10-19(18)27-22/h2-11,13,26H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.231 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.53053	SlogP: 4.68999	Reactive groups: 0

Topological Properties
Globularity: 0.0499875	Sterimol/B1: 2.12925	Sterimol/B2: 3.62807	Sterimol/B3: 3.96845
Sterimol/B4: 11.5564	Sterimol/L: 15.7327

Surface and Volume Properties
Accessible surface: 637.947	Positive charged surface: 392.077	Negative charged surface: 245.87	Volume: 342.75
Hydrophobic surface: 534.495	Hydrophilic surface: 103.452

Pharmacophoric Properties
Hydrogen bond donors: 2	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.