MMsINC Database Search


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MMsINC code: MMs01890707

Type: Neutral
Formula: C₂₆H₂₆N₄O

SMILES:

O=C1N2C(=NC(Nc3cc(ccc3C)C)=C1\C=N\c1cc(ccc1C)C)C(=CC=C2)C

InChI:

InChI=1/C26H26N4O/c1-16-8-10-18(3)22(13-16)27-15-21-24(28-23-14-17(2)9-11-19(23)4)29-25-20(5)7-6-12-30(25)26(21)31/h6-15,28H,1-5H3/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.26 kcal/mol

Physical Properties
Molecular Weight: 410.521 g/mol	logS: -6.6799	SlogP: 5.66058	Reactive groups: 0

Topological Properties
Globularity: 0.0561279	Sterimol/B1: 2.51867	Sterimol/B2: 4.90131	Sterimol/B3: 5.08786
Sterimol/B4: 8.83581	Sterimol/L: 16.401

Surface and Volume Properties
Accessible surface: 700.787	Positive charged surface: 424.254	Negative charged surface: 276.533	Volume: 414.75
Hydrophobic surface: 641.908	Hydrophilic surface: 58.879

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.