MMsINC Database Search


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MMsINC code: MMs03659340

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O1c2cc(ccc2OC1)/C(=N/Oc1ncnc2c1cccc2)/N1CCCCC1

InChI:

InChI=1/C21H20N4O3/c1-4-10-25(11-5-1)20(15-8-9-18-19(12-15)27-14-26-18)24-28-21-16-6-2-3-7-17(16)22-13-23-21/h2-3,6-9,12-13H,1,4-5,10-11,14H2/b24-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.281 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -5.15495	SlogP: 3.585	Reactive groups: 0

Topological Properties
Globularity: 0.16692	Sterimol/B1: 2.54041	Sterimol/B2: 4.93835	Sterimol/B3: 7.38801
Sterimol/B4: 7.83913	Sterimol/L: 15.1252

Surface and Volume Properties
Accessible surface: 625.748	Positive charged surface: 424.974	Negative charged surface: 195.746	Volume: 353.25
Hydrophobic surface: 478.956	Hydrophilic surface: 146.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.