MMsINC Database Search


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MMsINC code: MMs01343032

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

o1nc(C)c(CN2C(=O)C(NC2=O)(c2ccc(cc2)C)c2ccc(cc2)C)c1C

InChI:

InChI=1/C23H23N3O3/c1-14-5-9-18(10-6-14)23(19-11-7-15(2)8-12-19)21(27)26(22(28)24-23)13-20-16(3)25-29-17(20)4/h5-12H,13H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5168 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -5.55916	SlogP: 4.48178	Reactive groups: 0

Topological Properties
Globularity: 0.252574	Sterimol/B1: 1.969	Sterimol/B2: 3.90492	Sterimol/B3: 5.31104
Sterimol/B4: 10.423	Sterimol/L: 15.3783

Surface and Volume Properties
Accessible surface: 640.38	Positive charged surface: 359.165	Negative charged surface: 281.215	Volume: 378
Hydrophobic surface: 556.742	Hydrophilic surface: 83.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.