MMsINC Database Search


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MMsINC code: MMs00806406

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(CCCOc1ccc(cc1)CCC(=O)C)c1c2ncccc2ccc1

InChI:

InChI=1/C22H23NO3/c1-17(24)8-9-18-10-12-20(13-11-18)25-15-4-16-26-21-7-2-5-19-6-3-14-23-22(19)21/h2-3,5-7,10-14H,4,8-9,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8449 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.32595	SlogP: 4.60427	Reactive groups: 1

Topological Properties
Globularity: 0.0179664	Sterimol/B1: 2.19466	Sterimol/B2: 3.95141	Sterimol/B3: 4.4994
Sterimol/B4: 5.78149	Sterimol/L: 22.8824

Surface and Volume Properties
Accessible surface: 679.082	Positive charged surface: 443.178	Negative charged surface: 230.511	Volume: 354.625
Hydrophobic surface: 611.93	Hydrophilic surface: 67.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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.