MMsINC Database Search


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MMsINC code: MMs00992944

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(NCc1ccccc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C25H26N4O/c1-17-22(14-15-23(30)26-16-20-10-6-4-7-11-20)18(2)27-25-24(17)19(3)28-29(25)21-12-8-5-9-13-21/h4-13H,14-16H2,1-3H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.316 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.32251	SlogP: 4.86113	Reactive groups: 0

Topological Properties
Globularity: 0.0758856	Sterimol/B1: 3.10609	Sterimol/B2: 3.37111	Sterimol/B3: 5.18515
Sterimol/B4: 7.61167	Sterimol/L: 20.2281

Surface and Volume Properties
Accessible surface: 722.17	Positive charged surface: 426.074	Negative charged surface: 290.039	Volume: 404.75
Hydrophobic surface: 659.174	Hydrophilic surface: 62.996

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.