MMsINC Database Search


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

MMsINC code: MMs01076509

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(N(C(C(=O)Nc1c(cccc1C)C)c1ccccc1)C)c1ncccc1

InChI:

InChI=1/C23H23N3O2/c1-16-10-9-11-17(2)20(16)25-22(27)21(18-12-5-4-6-13-18)26(3)23(28)19-14-7-8-15-24-19/h4-15,21H,1-3H3,(H,25,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.009 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.40507	SlogP: 4.24594	Reactive groups: 0

Topological Properties
Globularity: 0.186149	Sterimol/B1: 2.28239	Sterimol/B2: 5.18911	Sterimol/B3: 6.40902
Sterimol/B4: 6.79015	Sterimol/L: 15.8292

Surface and Volume Properties
Accessible surface: 633.863	Positive charged surface: 379.141	Negative charged surface: 254.722	Volume: 369.75
Hydrophobic surface: 583.017	Hydrophilic surface: 50.846

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.