MMsINC Database Search


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MMsINC code: MMs02758027

Type: Neutral
Formula: C₂₄H₂₂N₆O

SMILES:

O(c1cc(cc(c1)C)C)c1nc(nc(-n2nc(CC)c(C#N)c2N)c1)-c1ccccc1

InChI:

InChI=1/C24H22N6O/c1-4-20-19(14-25)23(26)30(29-20)21-13-22(31-18-11-15(2)10-16(3)12-18)28-24(27-21)17-8-6-5-7-9-17/h5-13H,4,26H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.171 kcal/mol

Physical Properties
Molecular Weight: 410.481 g/mol	logS: -7.37861	SlogP: 4.75469	Reactive groups: 0

Topological Properties
Globularity: 0.0597242	Sterimol/B1: 2.32317	Sterimol/B2: 3.96322	Sterimol/B3: 5.17467
Sterimol/B4: 9.96638	Sterimol/L: 17.304

Surface and Volume Properties
Accessible surface: 704.534	Positive charged surface: 410.118	Negative charged surface: 290.072	Volume: 402.125
Hydrophobic surface: 545.556	Hydrophilic surface: 158.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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.