MMsINC Database Search


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MMsINC code: MMs02210944

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)C(N1Cc2c(cccc2)C1=N)c1ccccc1

InChI:

InChI=1/C23H20N2O2/c1-27-19-13-11-17(12-14-19)22(26)21(16-7-3-2-4-8-16)25-15-18-9-5-6-10-20(18)23(25)24/h2-14,21,24H,15H2,1H3/b24-23-/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.398 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.66571	SlogP: 4.82227	Reactive groups: 0

Topological Properties
Globularity: 0.123552	Sterimol/B1: 2.71908	Sterimol/B2: 3.53178	Sterimol/B3: 4.78727
Sterimol/B4: 7.89769	Sterimol/L: 17.9377

Surface and Volume Properties
Accessible surface: 611.79	Positive charged surface: 366.017	Negative charged surface: 245.772	Volume: 352.25
Hydrophobic surface: 528.996	Hydrophilic surface: 82.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.