MMsINC Database Search


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MMsINC code: MMs03353330

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

Oc1cc(ccc1)\C=C/1\C(C(OC)=O)=C(N(CCc2ccccc2)C\1=O)C

InChI:

InChI=1/C22H21NO4/c1-15-20(22(26)27-2)19(14-17-9-6-10-18(24)13-17)21(25)23(15)12-11-16-7-4-3-5-8-16/h3-10,13-14,24H,11-12H2,1-2H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.359 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -4.55318	SlogP: 3.30747	Reactive groups: 0

Topological Properties
Globularity: 0.0363034	Sterimol/B1: 2.44825	Sterimol/B2: 3.26233	Sterimol/B3: 4.37103
Sterimol/B4: 6.5752	Sterimol/L: 18.7023

Surface and Volume Properties
Accessible surface: 611.086	Positive charged surface: 371.488	Negative charged surface: 239.598	Volume: 351
Hydrophobic surface: 500.839	Hydrophilic surface: 110.247

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.