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MMsINC code: MMs01178421

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N(Cc1nc2c(cc1)cccc2)CCCC)c1ncc(nc1)C

InChI:

InChI=1/C20H22N4O/c1-3-4-11-24(20(25)19-13-21-15(2)12-22-19)14-17-10-9-16-7-5-6-8-18(16)23-17/h5-10,12-13H,3-4,11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.941 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -2.92861	SlogP: 4.04212	Reactive groups: 0

Topological Properties
Globularity: 0.126502	Sterimol/B1: 2.18753	Sterimol/B2: 4.07981	Sterimol/B3: 4.40515
Sterimol/B4: 8.63604	Sterimol/L: 16.2343

Surface and Volume Properties
Accessible surface: 610.119	Positive charged surface: 413.928	Negative charged surface: 190.604	Volume: 337.125
Hydrophobic surface: 525.736	Hydrophilic surface: 84.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.