MMsINC Database Search


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MMsINC code: MMs00970735

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(Nc1ccc(cc1)CC)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.202 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -6.71553	SlogP: 6.17679	Reactive groups: 0

Topological Properties
Globularity: 0.0347263	Sterimol/B1: 3.3172	Sterimol/B2: 4.02958	Sterimol/B3: 4.63433
Sterimol/B4: 5.09744	Sterimol/L: 22.9789

Surface and Volume Properties
Accessible surface: 756.777	Positive charged surface: 463.029	Negative charged surface: 293.748	Volume: 420.5
Hydrophobic surface: 669.581	Hydrophilic surface: 87.196

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.