MMsINC Database Search


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

MMsINC code: MMs02154834

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃O

SMILES:

Clc1c(cccc1Cl)CN(Cc1cccnc1)C(=O)NC(C)C

InChI:

InChI=1/C17H19Cl2N3O/c1-12(2)21-17(23)22(10-13-5-4-8-20-9-13)11-14-6-3-7-15(18)16(14)19/h3-9,12H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.313 kcal/mol

Physical Properties
Molecular Weight: 352.265 g/mol	logS: -3.899	SlogP: 5.0414	Reactive groups: 0

Topological Properties
Globularity: 0.105862	Sterimol/B1: 2.60897	Sterimol/B2: 3.97278	Sterimol/B3: 4.01781
Sterimol/B4: 9.00897	Sterimol/L: 13.2037

Surface and Volume Properties
Accessible surface: 559.742	Positive charged surface: 327.545	Negative charged surface: 232.197	Volume: 323.75
Hydrophobic surface: 466.995	Hydrophilic surface: 92.747

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.