MMsINC Database Search


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MMsINC code: MMs00334152

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

o1nc(nc1CCC(=O)Nc1cccnc1)-c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C19H20N4O4/c1-3-26-15-7-6-13(11-16(15)25-2)19-22-18(27-23-19)9-8-17(24)21-14-5-4-10-20-12-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.397 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -4.26694	SlogP: 3.11017	Reactive groups: 0

Topological Properties
Globularity: 0.0250749	Sterimol/B1: 2.56148	Sterimol/B2: 3.52617	Sterimol/B3: 3.65657
Sterimol/B4: 7.87252	Sterimol/L: 22.1244

Surface and Volume Properties
Accessible surface: 675.091	Positive charged surface: 485.164	Negative charged surface: 189.927	Volume: 344.375
Hydrophobic surface: 531.012	Hydrophilic surface: 144.079

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.