MMsINC Database Search


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MMsINC code: MMs03492793

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O1CCN(CC1)c1nc2c(n1\N=C/c1cccc(OC)c1OC)cccc2

InChI:

InChI=1/C20H22N4O3/c1-25-18-9-5-6-15(19(18)26-2)14-21-24-17-8-4-3-7-16(17)22-20(24)23-10-12-27-13-11-23/h3-9,14H,10-13H2,1-2H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=276.87 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.62712	SlogP: 2.7723	Reactive groups: 0

Topological Properties
Globularity: 0.279504	Sterimol/B1: 2.23691	Sterimol/B2: 2.37759	Sterimol/B3: 6.41098
Sterimol/B4: 8.87582	Sterimol/L: 14.2242

Surface and Volume Properties
Accessible surface: 563.369	Positive charged surface: 414.762	Negative charged surface: 148.607	Volume: 344.5
Hydrophobic surface: 483.665	Hydrophilic surface: 79.704

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.