MMsINC Database Search


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MMsINC code: MMs00771339

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)\C=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C26H21N3O/c1-18-20(21-11-5-7-13-23(21)27-18)15-16-25-28-24-14-8-6-12-22(24)26(30)29(25)17-19-9-3-2-4-10-19/h2-16,27H,17H2,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5948 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -6.73037	SlogP: 6.14212	Reactive groups: 0

Topological Properties
Globularity: 0.0804285	Sterimol/B1: 2.10344	Sterimol/B2: 4.40944	Sterimol/B3: 5.35948
Sterimol/B4: 9.07043	Sterimol/L: 16.1398

Surface and Volume Properties
Accessible surface: 649.26	Positive charged surface: 364.95	Negative charged surface: 279.384	Volume: 389.625
Hydrophobic surface: 575.173	Hydrophilic surface: 74.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.