MMsINC Database Search


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MMsINC code: MMs01827696

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

o1c(nnc1-c1cc(NC(=O)CC)ccc1)-c1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C20H20N4O3/c1-3-17(25)21-15-9-5-7-13(11-15)19-23-24-20(27-19)14-8-6-10-16(12-14)22-18(26)4-2/h5-12H,3-4H2,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4256 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -6.86001	SlogP: 4.1006	Reactive groups: 0

Topological Properties
Globularity: 0.0100945	Sterimol/B1: 2.22716	Sterimol/B2: 2.65041	Sterimol/B3: 3.10748
Sterimol/B4: 9.36098	Sterimol/L: 18.375

Surface and Volume Properties
Accessible surface: 675.746	Positive charged surface: 419.684	Negative charged surface: 256.062	Volume: 345.875
Hydrophobic surface: 481.191	Hydrophilic surface: 194.555

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.