MMsINC Database Search


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

MMsINC code: MMs02151242

Type: Neutral
Formula: C₂₀H₁₇Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1Oc1ncc(NC(=O)c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C20H17Cl2N3O2/c1-25(2)15-9-6-13(7-10-15)20(26)24-14-8-11-18(23-12-14)27-19-16(21)4-3-5-17(19)22/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.398 kcal/mol

Physical Properties
Molecular Weight: 402.281 g/mol	logS: -5.58669	SlogP: 5.499	Reactive groups: 0

Topological Properties
Globularity: 0.0327101	Sterimol/B1: 4.00298	Sterimol/B2: 4.16635	Sterimol/B3: 4.43637
Sterimol/B4: 5.27318	Sterimol/L: 19.9669

Surface and Volume Properties
Accessible surface: 659.118	Positive charged surface: 372.247	Negative charged surface: 286.871	Volume: 358.125
Hydrophobic surface: 621.51	Hydrophilic surface: 37.608

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: no related molecules available.