MMsINC Database Search


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MMsINC code: MMs00970733

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

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

InChI:

InChI=1/C25H26N4O/c1-16-10-12-21(13-11-16)27-23(30)15-14-22-17(2)26-25-24(20-8-6-5-7-9-20)18(3)28-29(25)19(22)4/h5-13H,14-15H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.245 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.20031	SlogP: 5.92284	Reactive groups: 0

Topological Properties
Globularity: 0.0384269	Sterimol/B1: 3.385	Sterimol/B2: 3.89822	Sterimol/B3: 4.28234
Sterimol/B4: 5.31468	Sterimol/L: 21.6802

Surface and Volume Properties
Accessible surface: 723.348	Positive charged surface: 432.574	Negative charged surface: 290.774	Volume: 406.375
Hydrophobic surface: 656.416	Hydrophilic surface: 66.932

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.