MMsINC Database Search


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MMsINC code: MMs00554562

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O=C(c1c(cc(cc1C)C)C)c1ccc(cc1)C(=O)Nc1nc2c(cc1)cccc2

InChI:

InChI=1/C26H22N2O2/c1-16-14-17(2)24(18(3)15-16)25(29)20-8-10-21(11-9-20)26(30)28-23-13-12-19-6-4-5-7-22(19)27-23/h4-15H,1-3H3,(H,27,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.917 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -7.74924	SlogP: 5.64336	Reactive groups: 0

Topological Properties
Globularity: 0.0534739	Sterimol/B1: 2.31216	Sterimol/B2: 4.62284	Sterimol/B3: 4.83518
Sterimol/B4: 7.64172	Sterimol/L: 21.1495

Surface and Volume Properties
Accessible surface: 694.115	Positive charged surface: 383.604	Negative charged surface: 304.446	Volume: 393.5
Hydrophobic surface: 610.121	Hydrophilic surface: 83.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.