MMsINC Database Search


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MMsINC code: MMs00650834

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2c3c(cccc3)c(cc2)C)c(cc1)C

InChI:

InChI=1/C25H19N3O2/c1-15-10-12-20(19-7-4-3-6-18(15)19)24(29)27-21-14-17(11-9-16(21)2)25-28-23-22(30-25)8-5-13-26-23/h3-14H,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.189 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -9.63429	SlogP: 5.91214	Reactive groups: 0

Topological Properties
Globularity: 0.0170949	Sterimol/B1: 2.2857	Sterimol/B2: 3.56516	Sterimol/B3: 5.52162
Sterimol/B4: 7.14109	Sterimol/L: 18.7795

Surface and Volume Properties
Accessible surface: 671.624	Positive charged surface: 385.715	Negative charged surface: 273.953	Volume: 376.5
Hydrophobic surface: 590.367	Hydrophilic surface: 81.257

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.