MMsINC Database Search


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MMsINC code: MMs01929510

Type: Neutral
Formula: C₂₂H₂₀N₄O₄

SMILES:

O=C1N2C=C(C=CC2=Nc2n(Cc3ccccc3)c(cc12)C(=O)NCC(OC)=O)C

InChI:

InChI=1/C22H20N4O4/c1-14-8-9-18-24-20-16(22(29)26(18)12-14)10-17(21(28)23-11-19(27)30-2)25(20)13-15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.621 kcal/mol

Physical Properties
Molecular Weight: 404.426 g/mol	logS: -4.15325	SlogP: 2.665	Reactive groups: 1

Topological Properties
Globularity: 0.0568543	Sterimol/B1: 3.67444	Sterimol/B2: 3.88328	Sterimol/B3: 4.68778
Sterimol/B4: 5.91697	Sterimol/L: 19.5484

Surface and Volume Properties
Accessible surface: 643.757	Positive charged surface: 388.459	Negative charged surface: 255.298	Volume: 369.25
Hydrophobic surface: 506.198	Hydrophilic surface: 137.559

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.