MMsINC Database Search


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

MMsINC code: MMs00968486

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂

SMILES:

Clc1cc(Nc2c3CCCCc3nc3c2cc(Cl)cc3)ccc1

InChI:

InChI=1/C19H16Cl2N2/c20-12-4-3-5-14(10-12)22-19-15-6-1-2-7-17(15)23-18-9-8-13(21)11-16(18)19/h3-5,8-11H,1-2,6-7H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2611 kcal/mol

Physical Properties
Molecular Weight: 343.257 g/mol	logS: -6.15113	SlogP: 6.16394	Reactive groups: 0

Topological Properties
Globularity: 0.189326	Sterimol/B1: 3.20929	Sterimol/B2: 3.36803	Sterimol/B3: 5.71442
Sterimol/B4: 8.74523	Sterimol/L: 12.4225

Surface and Volume Properties
Accessible surface: 554.152	Positive charged surface: 281.053	Negative charged surface: 270.846	Volume: 314
Hydrophobic surface: 524.495	Hydrophilic surface: 29.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.