MMsINC Database Search


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MMsINC code: MMs00200594

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)CC)cc(NC(=O)c1cc(ccc1)C)cc2

InChI:

InChI=1/C23H20N2O2/c1-3-16-7-9-17(10-8-16)23-25-20-14-19(11-12-21(20)27-23)24-22(26)18-6-4-5-15(2)13-18/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8829 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -8.1336	SlogP: 5.61789	Reactive groups: 0

Topological Properties
Globularity: 0.0180756	Sterimol/B1: 2.29906	Sterimol/B2: 4.15022	Sterimol/B3: 4.35439
Sterimol/B4: 5.0375	Sterimol/L: 22.7157

Surface and Volume Properties
Accessible surface: 656.673	Positive charged surface: 386.601	Negative charged surface: 270.072	Volume: 355.875
Hydrophobic surface: 558.74	Hydrophilic surface: 97.933

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.