MMsINC Database Search


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

PUBCHEM-ZINC05408847

MMsINC code: MMs03259722

Type: Ionized
Formula: C₂₃H₂₆N₃O₅+

SMILES:

O1CC[NH+](CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)=C(O)C1=O)c1ccncc1

InChI:

InChI=1/C23H25N3O5/c1-30-18-4-2-3-17(15-18)21(27)19-20(16-5-7-24-8-6-16)26(23(29)22(19)28)10-9-25-11-13-31-14-12-25/h2-8,15,20,28H,9-14H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.817 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -2.81982	SlogP: 0.6791	Reactive groups: 1

Topological Properties
Globularity: 0.118252	Sterimol/B1: 2.85998	Sterimol/B2: 4.61534	Sterimol/B3: 5.51373
Sterimol/B4: 8.59586	Sterimol/L: 18.0738

Surface and Volume Properties
Accessible surface: 680.582	Positive charged surface: 515.952	Negative charged surface: 164.63	Volume: 405.625
Hydrophobic surface: 509.472	Hydrophilic surface: 171.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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:

MMs03259718
PUBCHEM-ZINC05408847