MMsINC Database Search


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MMsINC code: MMs01899233

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C22H21NO2/c1-25-21-13-7-17(8-14-21)15-16-23-22(24)20-11-9-19(10-12-20)18-5-3-2-4-6-18/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)=97.5873 kcal/mol

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

Topological Properties
Globularity: 0.0223634	Sterimol/B1: 2.5562	Sterimol/B2: 3.99771	Sterimol/B3: 4.48155
Sterimol/B4: 4.78849	Sterimol/L: 22.7175

Surface and Volume Properties
Accessible surface: 635.709	Positive charged surface: 374.319	Negative charged surface: 251.5	Volume: 339.25
Hydrophobic surface: 578.901	Hydrophilic surface: 56.808

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.