MMsINC Database Search


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

MMsINC code: MMs00984265

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(NC(=O)C(n2cccc2)Cc2ccccc2)ccc1OC

InChI:

InChI=1/C21H22N2O3/c1-25-19-11-10-17(15-20(19)26-2)22-21(24)18(23-12-6-7-13-23)14-16-8-4-3-5-9-16/h3-13,15,18H,14H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.525 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.64867	SlogP: 4.02327	Reactive groups: 0

Topological Properties
Globularity: 0.0496107	Sterimol/B1: 2.10103	Sterimol/B2: 3.22834	Sterimol/B3: 3.81276
Sterimol/B4: 7.76095	Sterimol/L: 18.171

Surface and Volume Properties
Accessible surface: 628.151	Positive charged surface: 428.257	Negative charged surface: 199.894	Volume: 350
Hydrophobic surface: 570.87	Hydrophilic surface: 57.281

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

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.