MMsINC Database Search


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MMsINC code: MMs00763475

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C)C

InChI:

InChI=1/C25H19N3O2/c1-16-11-13-17(14-12-16)28-23(26-21-9-5-3-8-19(21)25(28)30)15-20-18-7-4-6-10-22(18)27(2)24(20)29/h3-15H,1-2H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.491 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -6.91149	SlogP: 4.74542	Reactive groups: 0

Topological Properties
Globularity: 0.0790456	Sterimol/B1: 3.37691	Sterimol/B2: 3.97167	Sterimol/B3: 4.58089
Sterimol/B4: 9.88304	Sterimol/L: 15.9074

Surface and Volume Properties
Accessible surface: 637.108	Positive charged surface: 376.219	Negative charged surface: 260.889	Volume: 377.625
Hydrophobic surface: 558.705	Hydrophilic surface: 78.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.