MMsINC Database Search


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MMsINC code: MMs03512087

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(c1cc(NC(=O)Nc2ncccc2OCc2ccccc2)ccc1)c1ccccc1

InChI:

InChI=1/C25H21N3O3/c29-25(27-20-11-7-14-22(17-20)31-21-12-5-2-6-13-21)28-24-23(15-8-16-26-24)30-18-19-9-3-1-4-10-19/h1-17H,18H2,(H2,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.215 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -5.90616	SlogP: 6.3633	Reactive groups: 0

Topological Properties
Globularity: 0.0337511	Sterimol/B1: 2.53543	Sterimol/B2: 3.59325	Sterimol/B3: 4.00789
Sterimol/B4: 10.5762	Sterimol/L: 20.4391

Surface and Volume Properties
Accessible surface: 732.705	Positive charged surface: 450.68	Negative charged surface: 282.025	Volume: 397.5
Hydrophobic surface: 653.792	Hydrophilic surface: 78.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.