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MMsINC code: MMs02372267

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(NCCCNCCN)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H24N4O/c22-11-14-23-12-6-13-24-21(26)18-15-20(16-7-2-1-3-8-16)25-19-10-5-4-9-17(18)19/h1-5,7-10,15,23H,6,11-14,22H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2169 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.1748	SlogP: 2.57	Reactive groups: 0

Topological Properties
Globularity: 0.00809017	Sterimol/B1: 2.42971	Sterimol/B2: 2.54954	Sterimol/B3: 2.55261
Sterimol/B4: 11.6513	Sterimol/L: 18.9626

Surface and Volume Properties
Accessible surface: 673.918	Positive charged surface: 441.769	Negative charged surface: 221.078	Volume: 355
Hydrophobic surface: 533.866	Hydrophilic surface: 140.052

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02372268
NCID-ZINC01856881