MMsINC Database Search


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MMsINC code: MMs01018820

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(NCc1ccc(cc1)C)c1nc2n(nc(c2c(c1)C)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H26N4O/c1-15-6-9-20(10-7-15)14-26-25(30)22-13-18(4)23-19(5)28-29(24(23)27-22)21-11-8-16(2)17(3)12-21/h6-13H,14H2,1-5H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.867 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -7.64041	SlogP: 5.159	Reactive groups: 0

Topological Properties
Globularity: 0.054281	Sterimol/B1: 3.55379	Sterimol/B2: 3.75133	Sterimol/B3: 6.31629
Sterimol/B4: 7.63645	Sterimol/L: 17.345

Surface and Volume Properties
Accessible surface: 714.733	Positive charged surface: 426.786	Negative charged surface: 282.618	Volume: 405.375
Hydrophobic surface: 645.425	Hydrophilic surface: 69.308

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.