MMsINC Database Search


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MMsINC code: MMs01082264

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(Oc1ccc(cc1)-c1nc2c(nc1)cccc2)=O

InChI:

InChI=1/C23H18N2O4/c1-27-21-12-9-16(13-22(21)28-2)23(26)29-17-10-7-15(8-11-17)20-14-24-18-5-3-4-6-19(18)25-20/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.249 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -5.29408	SlogP: 4.5332	Reactive groups: 0

Topological Properties
Globularity: 0.0348201	Sterimol/B1: 2.2826	Sterimol/B2: 3.02798	Sterimol/B3: 4.17393
Sterimol/B4: 7.0104	Sterimol/L: 22.3501

Surface and Volume Properties
Accessible surface: 677.117	Positive charged surface: 439.259	Negative charged surface: 232.162	Volume: 363.5
Hydrophobic surface: 586.585	Hydrophilic surface: 90.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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.