MMsINC Database Search


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MMsINC code: MMs01030681

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O1CCOc2c1cc(NC(=O)CCc1nc3cccnc3n1CCOC)cc2

InChI:

InChI=1/C20H22N4O4/c1-26-10-9-24-18(23-15-3-2-8-21-20(15)24)6-7-19(25)22-14-4-5-16-17(13-14)28-12-11-27-16/h2-5,8,13H,6-7,9-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8316 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -3.81495	SlogP: 2.68657	Reactive groups: 0

Topological Properties
Globularity: 0.0255908	Sterimol/B1: 2.38399	Sterimol/B2: 3.30518	Sterimol/B3: 3.3511
Sterimol/B4: 10.0444	Sterimol/L: 19.9795

Surface and Volume Properties
Accessible surface: 679.75	Positive charged surface: 522.064	Negative charged surface: 157.686	Volume: 358.875
Hydrophobic surface: 575.469	Hydrophilic surface: 104.281

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.