MMsINC Database Search


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MMsINC code: MMs02988823

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

Oc1c(cc2c(cccc2)c1\C=N\c1cc(ccc1)C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C26H22N2O2/c1-17-8-7-11-20(14-17)27-16-23-21-12-5-4-10-19(21)15-22(25(23)29)26(30)28-24-13-6-3-9-18(24)2/h3-16,29H,1-2H3,(H,28,30)/b27-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.397 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -7.42993	SlogP: 6.16514	Reactive groups: 0

Topological Properties
Globularity: 0.0323204	Sterimol/B1: 2.44812	Sterimol/B2: 2.49896	Sterimol/B3: 4.59765
Sterimol/B4: 10.9935	Sterimol/L: 18.6602

Surface and Volume Properties
Accessible surface: 697.892	Positive charged surface: 394.594	Negative charged surface: 293.116	Volume: 393.125
Hydrophobic surface: 634.616	Hydrophilic surface: 63.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.