MMsINC Database Search


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MMsINC code: MMs00823432

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O(CC)c1ccccc1\C=N\c1ccc(\N=C\c2ccccc2OCC)cc1

InChI:

InChI=1/C24H24N2O2/c1-3-27-23-11-7-5-9-19(23)17-25-21-13-15-22(16-14-21)26-18-20-10-6-8-12-24(20)28-4-2/h5-18H,3-4H2,1-2H3/b25-17+,26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.082 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -5.98954	SlogP: 5.9852	Reactive groups: 0

Topological Properties
Globularity: 0.0886848	Sterimol/B1: 2.12207	Sterimol/B2: 2.13042	Sterimol/B3: 6.40713
Sterimol/B4: 7.02688	Sterimol/L: 20.3605

Surface and Volume Properties
Accessible surface: 703.336	Positive charged surface: 462.01	Negative charged surface: 241.326	Volume: 385.25
Hydrophobic surface: 629.638	Hydrophilic surface: 73.698

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.