MMsINC Database Search


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

MMsINC code: MMs00407340

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)CNCc1ccncc1

InChI:

InChI=1/C17H14Cl2N2O/c18-13-1-3-15(16(19)9-13)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12/h1-9,21H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2668 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -5.25047	SlogP: 5.471	Reactive groups: 0

Topological Properties
Globularity: 0.0929191	Sterimol/B1: 2.41975	Sterimol/B2: 4.12828	Sterimol/B3: 5.18807
Sterimol/B4: 5.96868	Sterimol/L: 17.5281

Surface and Volume Properties
Accessible surface: 584.587	Positive charged surface: 319.362	Negative charged surface: 265.225	Volume: 300.875
Hydrophobic surface: 530.98	Hydrophilic surface: 53.607

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00407341
ASINEX-ZINC04942924