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MMsINC code: MMs00326056

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O=C(C)c1ccc(NC(=O)CN2CCC(NC(=O)c3ccccc3)CC2)cc1

InChI:

InChI=1/C22H25N3O3/c1-16(26)17-7-9-19(10-8-17)23-21(27)15-25-13-11-20(12-14-25)24-22(28)18-5-3-2-4-6-18/h2-10,20H,11-15H2,1H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.768 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.28998	SlogP: 2.7221	Reactive groups: 0

Topological Properties
Globularity: 0.0418309	Sterimol/B1: 2.28721	Sterimol/B2: 3.28319	Sterimol/B3: 4.42351
Sterimol/B4: 8.18789	Sterimol/L: 21.0932

Surface and Volume Properties
Accessible surface: 677.725	Positive charged surface: 434.643	Negative charged surface: 243.082	Volume: 373.375
Hydrophobic surface: 567.269	Hydrophilic surface: 110.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00326057
ASINEX-ZINC04324683