MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02215699

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O1c2c(cccc2)C(O)(c2c1cccc2)Cc1ccccc1C(=O)NC

InChI:

InChI=1/C22H19NO3/c1-23-21(24)16-9-3-2-8-15(16)14-22(25)17-10-4-6-12-19(17)26-20-13-7-5-11-18(20)22/h2-13,25H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.978 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.44825	SlogP: 3.94197	Reactive groups: 0

Topological Properties
Globularity: 0.128217	Sterimol/B1: 2.27571	Sterimol/B2: 2.60902	Sterimol/B3: 4.4467
Sterimol/B4: 9.74638	Sterimol/L: 12.868

Surface and Volume Properties
Accessible surface: 553.867	Positive charged surface: 362.105	Negative charged surface: 191.762	Volume: 330.5
Hydrophobic surface: 508.005	Hydrophilic surface: 45.862

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.