MMsINC Database Search


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MMsINC code: MMs03430640

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(CCOc1ccccc1)c1ccc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C20H22N4O3/c1-25-18-12-14(11-15-13-23-20(22)24-19(15)21)7-8-17(18)27-10-9-26-16-5-3-2-4-6-16/h2-8,12-13H,9-11H2,1H3,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5549 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.39091	SlogP: 2.69817	Reactive groups: 0

Topological Properties
Globularity: 0.0665411	Sterimol/B1: 2.23346	Sterimol/B2: 3.9008	Sterimol/B3: 4.54917
Sterimol/B4: 7.96836	Sterimol/L: 20.0284

Surface and Volume Properties
Accessible surface: 669.012	Positive charged surface: 483.458	Negative charged surface: 185.554	Volume: 352.5
Hydrophobic surface: 487.144	Hydrophilic surface: 181.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.