MMsINC Database Search


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

MMsINC code: MMs00365219

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)=79.44 kcal/mol

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

Topological Properties
Globularity: 0.346017	Sterimol/B1: 2.14428	Sterimol/B2: 2.4394	Sterimol/B3: 6.29087
Sterimol/B4: 8.08578	Sterimol/L: 13.3313

Surface and Volume Properties
Accessible surface: 556.459	Positive charged surface: 359.881	Negative charged surface: 196.578	Volume: 335.125
Hydrophobic surface: 451.771	Hydrophilic surface: 104.688

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.