MMsINC Database Search


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MMsINC code: MMs01621491

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

o1c2c(cccc2)c(COc2ccccc2)c1C(=O)NC1CCCCC1

InChI:

InChI=1/C22H23NO3/c24-22(23-16-9-3-1-4-10-16)21-19(15-25-17-11-5-2-6-12-17)18-13-7-8-14-20(18)26-21/h2,5-8,11-14,16H,1,3-4,9-10,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9174 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.41868	SlogP: 5.3407	Reactive groups: 0

Topological Properties
Globularity: 0.0746553	Sterimol/B1: 2.47449	Sterimol/B2: 3.58362	Sterimol/B3: 3.91802
Sterimol/B4: 12.1793	Sterimol/L: 14.8311

Surface and Volume Properties
Accessible surface: 648.103	Positive charged surface: 413.941	Negative charged surface: 228.458	Volume: 348.375
Hydrophobic surface: 599.672	Hydrophilic surface: 48.431

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.