MMsINC Database Search


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

PUBCHEM-ZINC06117667

MMsINC code: MMs03546686

Type: Ionized
Formula: C₂₆H₂₁N₂O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])CC1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C26H22N2O3/c29-25(14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22)28-24(26(30)31)13-16-15-27-23-12-6-5-7-17(16)23/h1-12,15,22,24,27H,13-14H2,(H,28,29)(H,30,31)/p-1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3805 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.465 g/mol	logS: -6.2733	SlogP: 3.14767	Reactive groups: 0

Topological Properties
Globularity: 0.110659	Sterimol/B1: 2.41734	Sterimol/B2: 3.76971	Sterimol/B3: 5.67674
Sterimol/B4: 8.63888	Sterimol/L: 14.7891

Surface and Volume Properties
Accessible surface: 616.278	Positive charged surface: 340.708	Negative charged surface: 262.395	Volume: 397.75
Hydrophobic surface: 465.93	Hydrophilic surface: 150.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03546685
PUBCHEM-ZINC06117667