MMsINC Database Search


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MMsINC code: MMs00689385

Type: Neutral
Formula: C₂₅H₁₇N₃O₃

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1

InChI:

InChI=1/C25H17N3O3/c29-23(16-5-2-1-3-6-16)18-10-13-20-21(15-18)28-24(27-20)17-8-11-19(12-9-17)26-25(30)22-7-4-14-31-22/h1-15H,(H,26,30)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.438 kcal/mol

Physical Properties
Molecular Weight: 407.429 g/mol	logS: -8.28461	SlogP: 5.3062	Reactive groups: 0

Topological Properties
Globularity: 0.00812696	Sterimol/B1: 2.55059	Sterimol/B2: 2.75896	Sterimol/B3: 2.829
Sterimol/B4: 9.13087	Sterimol/L: 21.8564

Surface and Volume Properties
Accessible surface: 693.595	Positive charged surface: 356.823	Negative charged surface: 336.772	Volume: 379.5
Hydrophobic surface: 569.146	Hydrophilic surface: 124.449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.