MMsINC Database Search


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MMsINC code: MMs01601075

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C(=O)C(C)=C)c1c2c(cccc2)c(N=Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H18N2O3/c1-14(2)21(24)26-20-13-12-19(17-6-4-5-7-18(17)20)23-22-15-8-10-16(25-3)11-9-15/h4-13H,1H2,2-3H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.162 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -6.06528	SlogP: 5.7453	Reactive groups: 0

Topological Properties
Globularity: 0.0224018	Sterimol/B1: 2.10208	Sterimol/B2: 3.62487	Sterimol/B3: 4.88436
Sterimol/B4: 6.91456	Sterimol/L: 20.206

Surface and Volume Properties
Accessible surface: 637.116	Positive charged surface: 358.281	Negative charged surface: 269.415	Volume: 339.125
Hydrophobic surface: 564.285	Hydrophilic surface: 72.831

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.