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MMsINC code: MMs01371820

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N4O/c26-21(10-5-6-17-16-23-19-8-2-1-7-18(17)19)25-14-12-24(13-15-25)20-9-3-4-11-22-20/h1-4,7-9,11,16,23H,5-6,10,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.067 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -2.78379	SlogP: 3.23437	Reactive groups: 0

Topological Properties
Globularity: 0.054479	Sterimol/B1: 2.51568	Sterimol/B2: 3.50501	Sterimol/B3: 4.50131
Sterimol/B4: 7.12535	Sterimol/L: 19.7549

Surface and Volume Properties
Accessible surface: 639.285	Positive charged surface: 447.409	Negative charged surface: 187.157	Volume: 352
Hydrophobic surface: 540.341	Hydrophilic surface: 98.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.