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MMsINC code: MMs00324172

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1

InChI:

InChI=1/C22H25N3O3/c26-21(19-9-5-2-6-10-19)24-20(17-18-7-3-1-4-8-18)22(27)23-11-12-25-13-15-28-16-14-25/h1-10,17H,11-16H2,(H,23,27)(H,24,26)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.784 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.23222	SlogP: 1.9059	Reactive groups: 0

Topological Properties
Globularity: 0.0322616	Sterimol/B1: 2.56595	Sterimol/B2: 3.26455	Sterimol/B3: 4.04405
Sterimol/B4: 10.1531	Sterimol/L: 18.3546

Surface and Volume Properties
Accessible surface: 681.901	Positive charged surface: 450.796	Negative charged surface: 231.105	Volume: 376
Hydrophobic surface: 603.406	Hydrophilic surface: 78.495

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

MMs00324173
ASINEX-ZINC04309940