MMsINC Database Search


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MMsINC code: MMs01078279

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3C)C)ccc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.736 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -8.0923	SlogP: 5.67236	Reactive groups: 0

Topological Properties
Globularity: 0.0185715	Sterimol/B1: 2.49044	Sterimol/B2: 3.26349	Sterimol/B3: 3.80339
Sterimol/B4: 8.03172	Sterimol/L: 20.0447

Surface and Volume Properties
Accessible surface: 649.178	Positive charged surface: 384.501	Negative charged surface: 264.677	Volume: 354.25
Hydrophobic surface: 586.005	Hydrophilic surface: 63.173

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.