MMsINC Database Search


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

MMsINC code: MMs00454442

Type: Neutral
Formula: C₂₁H₁₇N₂O₂+

SMILES:

O=C1c2c(NC(=O)C1([n+]1ccccc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H16N2O2/c24-19-17-11-5-6-12-18(17)22-20(25)21(19,23-13-7-2-8-14-23)15-16-9-3-1-4-10-16/h1-14H,15H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.577 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -4.27591	SlogP: 3.05857	Reactive groups: 0

Topological Properties
Globularity: 0.182696	Sterimol/B1: 2.55998	Sterimol/B2: 3.55292	Sterimol/B3: 4.39041
Sterimol/B4: 6.10584	Sterimol/L: 13.9758

Surface and Volume Properties
Accessible surface: 505.241	Positive charged surface: 304.129	Negative charged surface: 201.112	Volume: 313
Hydrophobic surface: 422.573	Hydrophilic surface: 82.668

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

Ions/Tautomers related molecules: no related molecules available.