MMsINC Database Search


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MMsINC code: MMs00365220

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O=C1N(CCO)C(=O)C2C1C(C=CC2c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO3/c24-14-13-23-21(25)19-17(15-7-3-1-4-8-15)11-12-18(20(19)22(23)26)16-9-5-2-6-10-16/h1-12,17-20,24H,13-14H2/t17-,18-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5644 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -3.56621	SlogP: 2.7173	Reactive groups: 0

Topological Properties
Globularity: 0.137963	Sterimol/B1: 3.51309	Sterimol/B2: 3.56137	Sterimol/B3: 4.20023
Sterimol/B4: 8.21403	Sterimol/L: 16.0112

Surface and Volume Properties
Accessible surface: 595.73	Positive charged surface: 381.74	Negative charged surface: 213.989	Volume: 339.625
Hydrophobic surface: 489.344	Hydrophilic surface: 106.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.