MMsINC Database Search


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MMsINC code: MMs01020263

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(Nc1cc(C)c(cc1)C)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.246 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -6.67423	SlogP: 6.23126	Reactive groups: 0

Topological Properties
Globularity: 0.039093	Sterimol/B1: 3.20131	Sterimol/B2: 4.13229	Sterimol/B3: 4.6778
Sterimol/B4: 4.96661	Sterimol/L: 21.5573

Surface and Volume Properties
Accessible surface: 741.702	Positive charged surface: 447.897	Negative charged surface: 293.806	Volume: 419.25
Hydrophobic surface: 675.868	Hydrophilic surface: 65.834

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.