MMsINC Database Search


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

MMsINC code: MMs03040276

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H16Cl2N2O2/c1-25-19(24)15-9-11-10-5-2-3-8-14(10)22-17(11)18(23-15)16-12(20)6-4-7-13(16)21/h2-8,15,18,22-23H,9H2,1H3/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0927 kcal/mol

Physical Properties
Molecular Weight: 375.255 g/mol	logS: -5.39672	SlogP: 4.34687	Reactive groups: 0

Topological Properties
Globularity: 0.127934	Sterimol/B1: 4.32707	Sterimol/B2: 4.75878	Sterimol/B3: 5.60263
Sterimol/B4: 7.64538	Sterimol/L: 13.553

Surface and Volume Properties
Accessible surface: 578.225	Positive charged surface: 315.443	Negative charged surface: 258.004	Volume: 328.75
Hydrophobic surface: 517.424	Hydrophilic surface: 60.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.