MMsINC Database Search


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

MMsINC code: MMs02827969

Type: Ionized
Formula: C₂₁H₃₀N₃O₄+

SMILES:

O(C(=O)c1ccc(NCc2c([O-])c([nH+]cc2CO)C)cc1)CC[NH+](CC)CC

InChI:

InChI=1/C21H29N3O4/c1-4-24(5-2)10-11-28-21(27)16-6-8-18(9-7-16)23-13-19-17(14-25)12-22-15(3)20(19)26/h6-9,12,23,25-26H,4-5,10-11,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8976 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -2.55927	SlogP: 1.67162	Reactive groups: 0

Topological Properties
Globularity: 0.0618214	Sterimol/B1: 2.56222	Sterimol/B2: 3.7322	Sterimol/B3: 5.16719
Sterimol/B4: 6.29375	Sterimol/L: 19.8137

Surface and Volume Properties
Accessible surface: 715.334	Positive charged surface: 510.242	Negative charged surface: 205.092	Volume: 394.5
Hydrophobic surface: 476.825	Hydrophilic surface: 238.509

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

MMs02827968
PUBCHEM-ZINC01855271