MMsINC Database Search


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MMsINC code: MMs01558644

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

o1cccc1C(Oc1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2)=O

InChI:

InChI=1/C22H15N3O4/c1-27-20-12-14(8-9-18(20)29-22(26)19-7-4-10-28-19)11-15(13-23)21-24-16-5-2-3-6-17(16)25-21/h2-12H,1H3,(H,24,25)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.041 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -6.18665	SlogP: 4.44788	Reactive groups: 0

Topological Properties
Globularity: 0.0285173	Sterimol/B1: 2.20663	Sterimol/B2: 2.56806	Sterimol/B3: 4.96759
Sterimol/B4: 7.93475	Sterimol/L: 21.663

Surface and Volume Properties
Accessible surface: 667.498	Positive charged surface: 368.484	Negative charged surface: 299.014	Volume: 353.5
Hydrophobic surface: 525.414	Hydrophilic surface: 142.084

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.