MMsINC Database Search


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MMsINC code: MMs00723879

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(CCCCC)c1ccc(cc1)\C=N/NC(=O)COc1ccc(cc1)CC

InChI:

InChI=1/C22H28N2O3/c1-3-5-6-15-26-20-13-9-19(10-14-20)16-23-24-22(25)17-27-21-11-7-18(4-2)8-12-21/h7-14,16H,3-6,15,17H2,1-2H3,(H,24,25)/b23-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.347 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -6.21391	SlogP: 4.34707	Reactive groups: 0

Topological Properties
Globularity: 0.0140416	Sterimol/B1: 2.57305	Sterimol/B2: 3.32884	Sterimol/B3: 3.38509
Sterimol/B4: 9.42795	Sterimol/L: 21.903

Surface and Volume Properties
Accessible surface: 739.801	Positive charged surface: 492.583	Negative charged surface: 247.218	Volume: 382.375
Hydrophobic surface: 595.468	Hydrophilic surface: 144.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.