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MMsINC code: MMs02829312

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(NC(CC)C)Cn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C20H20N4O/c1-3-13(2)21-18(25)12-24-17-11-7-4-8-14(17)19-20(24)23-16-10-6-5-9-15(16)22-19/h4-11,13H,3,12H2,1-2H3,(H,21,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2439 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.42185	SlogP: 3.9188	Reactive groups: 0

Topological Properties
Globularity: 0.0522697	Sterimol/B1: 3.34911	Sterimol/B2: 3.39514	Sterimol/B3: 5.98879
Sterimol/B4: 6.99238	Sterimol/L: 16.3077

Surface and Volume Properties
Accessible surface: 606.766	Positive charged surface: 376.174	Negative charged surface: 225.589	Volume: 329.875
Hydrophobic surface: 497.476	Hydrophilic surface: 109.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.