MMsINC Database Search


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

MMsINC code: MMs00967042

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1ccc(OC)cc1NC1N(c2ccccc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C23H22N2O3/c1-15-8-4-7-11-20(15)25-22(17-9-5-6-10-18(17)23(25)26)24-19-14-16(27-2)12-13-21(19)28-3/h4-14,22,24H,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.081 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.10404	SlogP: 4.87882	Reactive groups: 0

Topological Properties
Globularity: 0.327436	Sterimol/B1: 2.31882	Sterimol/B2: 5.14794	Sterimol/B3: 6.81243
Sterimol/B4: 7.4554	Sterimol/L: 14.6963

Surface and Volume Properties
Accessible surface: 629.367	Positive charged surface: 416.834	Negative charged surface: 212.533	Volume: 366.75
Hydrophobic surface: 576.703	Hydrophilic surface: 52.664

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.