MMsINC Database Search


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MMsINC code: MMs00558559

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(CCNC(=O)c1cc(ccc1)-c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-25-20-12-10-17(11-13-20)18-6-5-7-19(16-18)22(24)23-14-15-26-21-8-3-2-4-9-21/h2-13,16H,14-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.956 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.85249	SlogP: 4.171	Reactive groups: 0

Topological Properties
Globularity: 0.022517	Sterimol/B1: 3.09126	Sterimol/B2: 3.20425	Sterimol/B3: 3.52628
Sterimol/B4: 6.03804	Sterimol/L: 22.0322

Surface and Volume Properties
Accessible surface: 651.749	Positive charged surface: 392.73	Negative charged surface: 247.928	Volume: 348.375
Hydrophobic surface: 596.97	Hydrophilic surface: 54.779

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.