MMsINC Database Search


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

PUBCHEM-ZINC00824562

MMsINC code: MMs02738909

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C1N2C(Nc3c1cccc3)C(C)(C)C(c1c2c(ccc1)C(=O)[O-])C(C)C

InChI:

InChI=1/C22H24N2O3/c1-12(2)17-14-9-7-10-15(20(26)27)18(14)24-19(25)13-8-5-6-11-16(13)23-21(24)22(17,3)4/h5-12,17,21,23H,1-4H3,(H,26,27)/p-1/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.614 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.6396	SlogP: 3.2279	Reactive groups: 0

Topological Properties
Globularity: 0.184072	Sterimol/B1: 2.41004	Sterimol/B2: 4.52876	Sterimol/B3: 5.75267
Sterimol/B4: 7.04254	Sterimol/L: 13.7488

Surface and Volume Properties
Accessible surface: 563.088	Positive charged surface: 315.619	Negative charged surface: 247.47	Volume: 355.875
Hydrophobic surface: 405.39	Hydrophilic surface: 157.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs02738908
PUBCHEM-ZINC00824562