MMsINC Database Search


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MMsINC code: MMs00600524

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(C)c1ccc(cc1NCc1ccc(OCC)cc1)-c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-3-25-20-12-9-17(10-13-20)16-23-21-15-19(11-14-22(21)24-2)18-7-5-4-6-8-18/h4-15,23H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.051 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.80359	SlogP: 5.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0325966	Sterimol/B1: 2.94712	Sterimol/B2: 4.44332	Sterimol/B3: 5.20459
Sterimol/B4: 7.4833	Sterimol/L: 19.7864

Surface and Volume Properties
Accessible surface: 648.821	Positive charged surface: 415.55	Negative charged surface: 222.272	Volume: 347.375
Hydrophobic surface: 598.736	Hydrophilic surface: 50.085

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.