MMsINC Database Search


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MMsINC code: MMs01036335

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(Nc1ccccc1C)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C26H28N4O/c1-16-10-12-21(13-11-16)30-26-25(20(5)29-30)18(3)22(19(4)27-26)14-15-24(31)28-23-9-7-6-8-17(23)2/h6-13H,14-15H2,1-5H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.029 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -7.01286	SlogP: 5.53387	Reactive groups: 0

Topological Properties
Globularity: 0.0571728	Sterimol/B1: 2.52436	Sterimol/B2: 3.88429	Sterimol/B3: 4.4056
Sterimol/B4: 8.72136	Sterimol/L: 21.8095

Surface and Volume Properties
Accessible surface: 745.365	Positive charged surface: 441.946	Negative charged surface: 297.167	Volume: 420.875
Hydrophobic surface: 697.669	Hydrophilic surface: 47.696

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.