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MMsINC code: MMs00992943

Type: Neutral
Formula: C₂₄H₃₂N₄O

SMILES:

O=C(NCCCCCC)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C24H32N4O/c1-5-6-7-11-16-25-22(29)15-14-21-17(2)23-19(4)27-28(24(23)26-18(21)3)20-12-9-8-10-13-20/h8-10,12-13H,5-7,11,14-16H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4233 kcal/mol

Physical Properties
Molecular Weight: 392.547 g/mol	logS: -6.62925	SlogP: 4.97483	Reactive groups: 0

Topological Properties
Globularity: 0.0446485	Sterimol/B1: 2.82143	Sterimol/B2: 4.35168	Sterimol/B3: 5.48754
Sterimol/B4: 6.43345	Sterimol/L: 23.5039

Surface and Volume Properties
Accessible surface: 758.204	Positive charged surface: 506.86	Negative charged surface: 245.611	Volume: 415.375
Hydrophobic surface: 671.501	Hydrophilic surface: 86.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.