MMsINC Database Search


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MMsINC code: MMs02040419

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC=1NC(=O)C(=NN=1)c1ccc(OC)cc1

InChI:

InChI=1/C20H22N4O4/c1-26-15-7-5-14(6-8-15)18-19(25)22-20(24-23-18)21-11-10-13-4-9-16(27-2)17(12-13)28-3/h4-9,12H,10-11H2,1-3H3,(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.087 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.5217	SlogP: 1.73457	Reactive groups: 0

Topological Properties
Globularity: 0.0634812	Sterimol/B1: 3.31306	Sterimol/B2: 3.84846	Sterimol/B3: 5.72808
Sterimol/B4: 5.78637	Sterimol/L: 21.8836

Surface and Volume Properties
Accessible surface: 681.545	Positive charged surface: 498.083	Negative charged surface: 183.462	Volume: 357.625
Hydrophobic surface: 520.635	Hydrophilic surface: 160.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.