MMsINC Database Search


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MMsINC code: MMs03413708

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(CCCCC)c1ccc(cc1OC)\C=C/C(=O)NCc1ccccc1

InChI:

InChI=1/C22H27NO3/c1-3-4-8-15-26-20-13-11-18(16-21(20)25-2)12-14-22(24)23-17-19-9-6-5-7-10-19/h5-7,9-14,16H,3-4,8,15,17H2,1-2H3,(H,23,24)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2176 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -5.46491	SlogP: 4.8602	Reactive groups: 0

Topological Properties
Globularity: 0.0442864	Sterimol/B1: 2.12703	Sterimol/B2: 3.35004	Sterimol/B3: 3.64605
Sterimol/B4: 11.0301	Sterimol/L: 19.3476

Surface and Volume Properties
Accessible surface: 706.634	Positive charged surface: 499.339	Negative charged surface: 207.295	Volume: 367.75
Hydrophobic surface: 634.52	Hydrophilic surface: 72.114

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

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Ions/Tautomers related molecules: no related molecules available.