MMsINC Database Search


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

MMsINC code: MMs03742372

Type: Neutral
Formula: C₂₀H₁₄ClN₂O+

SMILES:

Clc1ccccc1C(=O)c1[n+]2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C20H13ClN2O/c21-16-11-5-4-10-15(16)20(24)19-18(14-8-2-1-3-9-14)22-17-12-6-7-13-23(17)19/h1-13H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.464 kcal/mol

Physical Properties
Molecular Weight: 333.798 g/mol	logS: -6.9381	SlogP: 4.3048	Reactive groups: 0

Topological Properties
Globularity: 0.222363	Sterimol/B1: 2.53555	Sterimol/B2: 4.45596	Sterimol/B3: 4.58301
Sterimol/B4: 8.78411	Sterimol/L: 13.8028

Surface and Volume Properties
Accessible surface: 555.963	Positive charged surface: 287.925	Negative charged surface: 268.037	Volume: 311.625
Hydrophobic surface: 496.483	Hydrophilic surface: 59.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.