MMsINC Database Search


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MMsINC code: MMs01292305

Type: Neutral
Formula: C₂₄H₁₇N₃O₃

SMILES:

O1c2c(C=C(c3nn(cc3\C=N\Cc3occc3)-c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C24H17N3O3/c28-24-21(13-17-7-4-5-11-22(17)30-24)23-18(14-25-15-20-10-6-12-29-20)16-27(26-23)19-8-2-1-3-9-19/h1-14,16H,15H2/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.535 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -6.47567	SlogP: 4.8104	Reactive groups: 0

Topological Properties
Globularity: 0.0906155	Sterimol/B1: 3.86546	Sterimol/B2: 4.29375	Sterimol/B3: 4.93239
Sterimol/B4: 6.71974	Sterimol/L: 17.0437

Surface and Volume Properties
Accessible surface: 660.965	Positive charged surface: 337.001	Negative charged surface: 323.963	Volume: 373.625
Hydrophobic surface: 543.811	Hydrophilic surface: 117.154

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.