MMsINC Database Search


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

MMsINC code: MMs00281685

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₂

SMILES:

Clc1cc(ccc1Cl)C(=O)Cn1c2c(nc1NCCCO)cccc2

InChI:

InChI=1/C18H17Cl2N3O2/c19-13-7-6-12(10-14(13)20)17(25)11-23-16-5-2-1-4-15(16)22-18(23)21-8-3-9-24/h1-2,4-7,10,24H,3,8-9,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8663 kcal/mol

Physical Properties
Molecular Weight: 378.259 g/mol	logS: -5.66385	SlogP: 4.2867	Reactive groups: 0

Topological Properties
Globularity: 0.088463	Sterimol/B1: 2.51718	Sterimol/B2: 3.69852	Sterimol/B3: 4.87009
Sterimol/B4: 11.218	Sterimol/L: 15.8691

Surface and Volume Properties
Accessible surface: 637.17	Positive charged surface: 333.102	Negative charged surface: 304.068	Volume: 336.875
Hydrophobic surface: 521.144	Hydrophilic surface: 116.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.