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MMsINC code: MMs00402740

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3)CC2)ccc1

InChI:

InChI=1/C21H25N3O3/c1-27-19-9-5-8-18(14-19)22-20(25)15-24-12-10-17(11-13-24)23-21(26)16-6-3-2-4-7-16/h2-9,14,17H,10-13,15H2,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.63 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.02809	SlogP: 2.5281	Reactive groups: 0

Topological Properties
Globularity: 0.0418705	Sterimol/B1: 2.44465	Sterimol/B2: 3.03644	Sterimol/B3: 4.63673
Sterimol/B4: 6.77728	Sterimol/L: 22.018

Surface and Volume Properties
Accessible surface: 677.181	Positive charged surface: 469.013	Negative charged surface: 208.168	Volume: 363.625
Hydrophobic surface: 593.293	Hydrophilic surface: 83.888

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

MMs00402741
ASINEX-ZINC04908853