MMsINC Database Search


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

MMsINC code: MMs00931795

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CC)c1ccc(cc1)CC)C

InChI:

InChI=1/C22H24N2O3/c1-4-15-10-12-16(13-11-15)24(5-2)20(25)14-18-17-8-6-7-9-19(17)23(3)21(18)22(26)27/h6-13H,4-5,14H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6789 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.19338	SlogP: 3.05894	Reactive groups: 0

Topological Properties
Globularity: 0.134577	Sterimol/B1: 2.27159	Sterimol/B2: 4.50283	Sterimol/B3: 4.91579
Sterimol/B4: 8.3768	Sterimol/L: 16.6925

Surface and Volume Properties
Accessible surface: 633.473	Positive charged surface: 392.223	Negative charged surface: 237.927	Volume: 364.125
Hydrophobic surface: 508.779	Hydrophilic surface: 124.694

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

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:

MMs00931794
CHEMDIV-ZINC04192562