MMsINC Database Search


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

MMsINC code: MMs02023398

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(N(C(=O)C(=O)c2c3c([nH]c2)cccc3)CC)ccc1

InChI:

InChI=1/C18H15ClN2O2/c1-2-21(13-7-5-6-12(19)10-13)18(23)17(22)15-11-20-16-9-4-3-8-14(15)16/h3-11,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.144 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.93163	SlogP: 4.0571	Reactive groups: 0

Topological Properties
Globularity: 0.0174658	Sterimol/B1: 2.08271	Sterimol/B2: 2.55503	Sterimol/B3: 3.58179
Sterimol/B4: 7.20303	Sterimol/L: 17.4936

Surface and Volume Properties
Accessible surface: 541.441	Positive charged surface: 272.309	Negative charged surface: 263.966	Volume: 297.875
Hydrophobic surface: 445.832	Hydrophilic surface: 95.609

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