MMsINC Database Search


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

MMsINC code: MMs02677937

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NC(CC(C)C)C)ccc1Cl

InChI:

InChI=1/C13H18Cl2N2O/c1-8(2)6-9(3)16-13(18)17-10-4-5-11(14)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H2,16,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9807 kcal/mol

Physical Properties
Molecular Weight: 289.206 g/mol	logS: -4.7834	SlogP: 4.5495	Reactive groups: 0

Topological Properties
Globularity: 0.113313	Sterimol/B1: 2.52504	Sterimol/B2: 2.63979	Sterimol/B3: 4.52025
Sterimol/B4: 6.21072	Sterimol/L: 15.9582

Surface and Volume Properties
Accessible surface: 527.031	Positive charged surface: 279.529	Negative charged surface: 247.502	Volume: 269.125
Hydrophobic surface: 417.316	Hydrophilic surface: 109.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.