MMsINC Database Search


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MMsINC code: MMs00635325

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1ccccc1-c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-25-19-13-11-17(12-14-19)15-16-23-22(24)21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.501 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.83714	SlogP: 4.33467	Reactive groups: 0

Topological Properties
Globularity: 0.0574136	Sterimol/B1: 2.52079	Sterimol/B2: 4.81278	Sterimol/B3: 5.21134
Sterimol/B4: 6.9281	Sterimol/L: 17.87

Surface and Volume Properties
Accessible surface: 627.379	Positive charged surface: 399.618	Negative charged surface: 225.821	Volume: 340.375
Hydrophobic surface: 595.27	Hydrophilic surface: 32.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.