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MMsINC code: MMs00907307

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(NCCCN1CCCC1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H24N4O/c27-22(24-10-5-15-26-13-3-4-14-26)19-16-21(17-8-11-23-12-9-17)25-20-7-2-1-6-18(19)20/h1-2,6-9,11-12,16H,3-5,10,13-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5233 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -3.90863	SlogP: 3.5125	Reactive groups: 0

Topological Properties
Globularity: 0.0204884	Sterimol/B1: 2.56216	Sterimol/B2: 3.1616	Sterimol/B3: 3.52311
Sterimol/B4: 10.9219	Sterimol/L: 17.9811

Surface and Volume Properties
Accessible surface: 664.019	Positive charged surface: 472.758	Negative charged surface: 180.19	Volume: 363.125
Hydrophobic surface: 592.197	Hydrophilic surface: 71.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00907308
CHEMDIV-ZINC03044521