MMsINC Database Search


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MMsINC code: MMs01907531

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

Oc1ccc(-n2c3nc4c(nc3c(C(OC(C)C)=O)c2N)cccc4)cc1

InChI:

InChI=1/C20H18N4O3/c1-11(2)27-20(26)16-17-19(23-15-6-4-3-5-14(15)22-17)24(18(16)21)12-7-9-13(25)10-8-12/h3-11,25H,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.208 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -5.07661	SlogP: 3.4267	Reactive groups: 0

Topological Properties
Globularity: 0.0620643	Sterimol/B1: 3.40363	Sterimol/B2: 3.4287	Sterimol/B3: 3.83341
Sterimol/B4: 10.4046	Sterimol/L: 15.6929

Surface and Volume Properties
Accessible surface: 633.412	Positive charged surface: 375.806	Negative charged surface: 257.606	Volume: 336.875
Hydrophobic surface: 428.573	Hydrophilic surface: 204.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.