MMsINC Database Search


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MMsINC code: MMs01858778

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCOC)c1N)cccc3)Cc1ccccc1

InChI:

InChI=1/C21H20N4O3/c1-27-12-11-25-19(22)17(21(26)28-13-14-7-3-2-4-8-14)18-20(25)24-16-10-6-5-9-15(16)23-18/h2-10H,11-13,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.608 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -4.87082	SlogP: 3.7029	Reactive groups: 0

Topological Properties
Globularity: 0.133022	Sterimol/B1: 2.2657	Sterimol/B2: 2.41112	Sterimol/B3: 6.47055
Sterimol/B4: 12.0135	Sterimol/L: 15.2784

Surface and Volume Properties
Accessible surface: 676.983	Positive charged surface: 433.889	Negative charged surface: 243.094	Volume: 359.625
Hydrophobic surface: 544.978	Hydrophilic surface: 132.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.