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MMsINC code: MMs03372535

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O1CCN(CC1)CCc1nc(Nc2cc3OCOc3cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H22N4O3/c1-2-4-17-16(3-1)21(22-15-5-6-18-19(13-15)28-14-27-18)24-20(23-17)7-8-25-9-11-26-12-10-25/h1-6,13H,7-12,14H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.572 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -4.07732	SlogP: 2.97677	Reactive groups: 0

Topological Properties
Globularity: 0.074926	Sterimol/B1: 3.26022	Sterimol/B2: 3.39654	Sterimol/B3: 3.75317
Sterimol/B4: 12.4121	Sterimol/L: 14.1211

Surface and Volume Properties
Accessible surface: 647.106	Positive charged surface: 466.105	Negative charged surface: 175.81	Volume: 358.25
Hydrophobic surface: 538.192	Hydrophilic surface: 108.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs03372536
PUBCHEM-ZINC05757286