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MMsINC code: MMs02732364

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

OCCN1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.04 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.78105	SlogP: 1.594	Reactive groups: 0

Topological Properties
Globularity: 0.17197	Sterimol/B1: 3.34567	Sterimol/B2: 3.42993	Sterimol/B3: 5.84614
Sterimol/B4: 9.81985	Sterimol/L: 15.0777

Surface and Volume Properties
Accessible surface: 659.07	Positive charged surface: 438.162	Negative charged surface: 220.907	Volume: 372.875
Hydrophobic surface: 561.68	Hydrophilic surface: 97.39

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

MMs02732365
PUBCHEM-ZINC00713330