MMsINC Database Search


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MMsINC code: MMs00607670

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O(CC)c1ccc(Nc2nc(nc(c2)C)NCc2ccccc2)cc1

InChI:

InChI=1/C20H22N4O/c1-3-25-18-11-9-17(10-12-18)23-19-13-15(2)22-20(24-19)21-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9407 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.0764	SlogP: 4.80582	Reactive groups: 0

Topological Properties
Globularity: 0.0506281	Sterimol/B1: 3.52064	Sterimol/B2: 3.75618	Sterimol/B3: 4.2987
Sterimol/B4: 9.72252	Sterimol/L: 15.9143

Surface and Volume Properties
Accessible surface: 659.494	Positive charged surface: 439.557	Negative charged surface: 219.937	Volume: 340
Hydrophobic surface: 564.054	Hydrophilic surface: 95.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.