MMsINC Database Search


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

MMsINC code: MMs01195913

Type: Ionized
Formula: C₁₉H₂₃N₂O₅-

SMILES:

O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)CC)C(=O)[O-]

InChI:

InChI=1/C19H24N2O5/c1-3-16(22)20-10-8-19(9-11-20)21(15(12-26-19)18(24)25)17(23)14-7-5-4-6-13(14)2/h4-7,15H,3,8-12H2,1-2H3,(H,24,25)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7096 kcal/mol

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -3.33076	SlogP: 0.31462	Reactive groups: 0

Topological Properties
Globularity: 0.145936	Sterimol/B1: 3.49747	Sterimol/B2: 4.10334	Sterimol/B3: 4.27097
Sterimol/B4: 6.4681	Sterimol/L: 16.5594

Surface and Volume Properties
Accessible surface: 574.547	Positive charged surface: 374.409	Negative charged surface: 200.137	Volume: 339.75
Hydrophobic surface: 446.192	Hydrophilic surface: 128.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01195912
COMGENEX-ZINC06727715