MMsINC Database Search


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MMsINC code: MMs00804435

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

o1nc(nc1CCCC(=O)NCc1cccnc1)-c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C21H24N4O4/c1-3-28-17-10-9-16(12-18(17)27-2)21-24-20(29-25-21)8-4-7-19(26)23-14-15-6-5-11-22-13-15/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3287 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -4.41275	SlogP: 3.44437	Reactive groups: 0

Topological Properties
Globularity: 0.022926	Sterimol/B1: 2.54791	Sterimol/B2: 3.14158	Sterimol/B3: 4.186
Sterimol/B4: 7.86428	Sterimol/L: 24.0884

Surface and Volume Properties
Accessible surface: 747.111	Positive charged surface: 541.558	Negative charged surface: 205.552	Volume: 380.875
Hydrophobic surface: 589.395	Hydrophilic surface: 157.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.