MMsINC Database Search


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MMsINC code: MMs03267919

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C24H23NO3/c1-2-16-27-24(26)21-10-12-22(13-11-21)25-17-19-8-14-23(15-9-19)28-18-20-6-4-3-5-7-20/h3-15,17H,2,16,18H2,1H3/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4994 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.03861	SlogP: 5.8494	Reactive groups: 0

Topological Properties
Globularity: 0.01514	Sterimol/B1: 2.61924	Sterimol/B2: 3.28234	Sterimol/B3: 3.51825
Sterimol/B4: 5.62085	Sterimol/L: 25.5934

Surface and Volume Properties
Accessible surface: 733.311	Positive charged surface: 450.536	Negative charged surface: 282.774	Volume: 378.125
Hydrophobic surface: 646.457	Hydrophilic surface: 86.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.