MMsINC Database Search


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MMsINC code: MMs02810643

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(Cc1nc2c(n1C(C)c1ccccc1)cccc2)c1ccccc1OC

InChI:

InChI=1/C23H22N2O2/c1-17(18-10-4-3-5-11-18)25-20-13-7-6-12-19(20)24-23(25)16-27-22-15-9-8-14-21(22)26-2/h3-15,17H,16H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.709 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.49418	SlogP: 5.5951	Reactive groups: 0

Topological Properties
Globularity: 0.211296	Sterimol/B1: 2.83649	Sterimol/B2: 3.34422	Sterimol/B3: 6.69553
Sterimol/B4: 6.70977	Sterimol/L: 15.5392

Surface and Volume Properties
Accessible surface: 589.741	Positive charged surface: 382.227	Negative charged surface: 207.514	Volume: 360.375
Hydrophobic surface: 536.862	Hydrophilic surface: 52.879

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

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Ions/Tautomers related molecules: no related molecules available.