MMsINC Database Search


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MMsINC code: MMs02211857

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

Oc1ccccc1\C=N\c1ccc(Nc2ccc(\N=C\c3ccccc3O)cc2)cc1

InChI:

InChI=1/C26H21N3O2/c30-25-7-3-1-5-19(25)17-27-21-9-13-23(14-10-21)29-24-15-11-22(12-16-24)28-18-20-6-2-4-8-26(20)31/h1-18,29-31H/b27-17+,28-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.237 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.13078	SlogP: 6.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0439406	Sterimol/B1: 2.45494	Sterimol/B2: 2.55674	Sterimol/B3: 5.31759
Sterimol/B4: 7.67183	Sterimol/L: 22.7156

Surface and Volume Properties
Accessible surface: 728.634	Positive charged surface: 443.11	Negative charged surface: 285.524	Volume: 403.25
Hydrophobic surface: 609.733	Hydrophilic surface: 118.901

Pharmacophoric Properties
Hydrogen bond donors: 3	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.