MMsINC Database Search


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MMsINC code: MMs02525642

Type: Neutral
Formula: C₂₆H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C26H24N4O2/c1-32-20-11-9-19(10-12-20)24-18-22(21-6-2-3-7-23(21)28-24)26(31)30-16-14-29(15-17-30)25-8-4-5-13-27-25/h2-13,18H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.338 kcal/mol

Physical Properties
Molecular Weight: 424.504 g/mol	logS: -5.38283	SlogP: 4.2678	Reactive groups: 0

Topological Properties
Globularity: 0.0976954	Sterimol/B1: 2.1575	Sterimol/B2: 4.33229	Sterimol/B3: 4.38499
Sterimol/B4: 11.9131	Sterimol/L: 18.0444

Surface and Volume Properties
Accessible surface: 716.021	Positive charged surface: 478.124	Negative charged surface: 227.638	Volume: 412.625
Hydrophobic surface: 638.605	Hydrophilic surface: 77.416

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.