MMsINC Database Search


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MMsINC code: MMs00153408

Type: Neutral
Formula: C₂₄H₂₀N₂O₂

SMILES:

o1c(ccc1\C=N\c1ccc(cc1)-c1ccc(\N=C\c2oc(cc2)C)cc1)C

InChI:

InChI=1/C24H20N2O2/c1-17-3-13-23(27-17)15-25-21-9-5-19(6-10-21)20-7-11-22(12-8-20)26-16-24-14-4-18(2)28-24/h3-16H,1-2H3/b25-15+,26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2706 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -7.79066	SlogP: 6.65764	Reactive groups: 0

Topological Properties
Globularity: 0.0142206	Sterimol/B1: 2.36766	Sterimol/B2: 2.88191	Sterimol/B3: 4.16002
Sterimol/B4: 4.76057	Sterimol/L: 24.9865

Surface and Volume Properties
Accessible surface: 715.368	Positive charged surface: 392.528	Negative charged surface: 312.926	Volume: 371.875
Hydrophobic surface: 652.423	Hydrophilic surface: 62.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.