MMsINC Database Search


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

NANOSIN-ZINC01020907

MMsINC code: MMs02193393

Type: Ionized
Formula: C₂₅H₂₀NO₃-

SMILES:

O=C(CC(C(=O)[O-])c1c2c(n(c1)Cc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H21NO3/c27-24(19-11-5-2-6-12-19)15-21(25(28)29)22-17-26(16-18-9-3-1-4-10-18)23-14-8-7-13-20(22)23/h1-14,17,21H,15-16H2,(H,28,29)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2435 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.439 g/mol	logS: -5.48374	SlogP: 4.0625	Reactive groups: 0

Topological Properties
Globularity: 0.0883235	Sterimol/B1: 2.2313	Sterimol/B2: 3.64867	Sterimol/B3: 5.149
Sterimol/B4: 9.00539	Sterimol/L: 18.061

Surface and Volume Properties
Accessible surface: 664.188	Positive charged surface: 337.565	Negative charged surface: 323.016	Volume: 381.875
Hydrophobic surface: 554.006	Hydrophilic surface: 110.182

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02193392
NANOSIN-ZINC01020907