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MMsINC code: MMs00579737

Type: Neutral
Formula: C₂₃H₂₉N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCc2ccc(cc2)CN2CCCCC2)cc1

InChI:

InChI=1/C23H29N3O3/c1-2-29-21-12-10-20(11-13-21)25-23(28)22(27)24-16-18-6-8-19(9-7-18)17-26-14-4-3-5-15-26/h6-13H,2-5,14-17H2,1H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7614 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -4.53063	SlogP: 3.8589	Reactive groups: 0

Topological Properties
Globularity: 0.0220283	Sterimol/B1: 2.45896	Sterimol/B2: 3.43631	Sterimol/B3: 3.92186
Sterimol/B4: 6.53939	Sterimol/L: 25.0149

Surface and Volume Properties
Accessible surface: 742.323	Positive charged surface: 524.338	Negative charged surface: 217.986	Volume: 398.125
Hydrophobic surface: 601.293	Hydrophilic surface: 141.03

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

MMs00579738
CHEMBLOCK-ZINC04784256