MMsINC Database Search


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

MMsINC code: MMs00723376

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₂

SMILES:

Clc1cc(C)c(NC(=O)C(=O)N(CC)CC)cc1

InChI:

InChI=1/C13H17ClN2O2/c1-4-16(5-2)13(18)12(17)15-11-7-6-10(14)8-9(11)3/h6-8H,4-5H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0062 kcal/mol

Physical Properties
Molecular Weight: 268.744 g/mol	logS: -3.20273	SlogP: 2.45532	Reactive groups: 0

Topological Properties
Globularity: 0.0709168	Sterimol/B1: 2.17571	Sterimol/B2: 3.4557	Sterimol/B3: 4.65037
Sterimol/B4: 5.43005	Sterimol/L: 15.2866

Surface and Volume Properties
Accessible surface: 496.12	Positive charged surface: 291.648	Negative charged surface: 204.471	Volume: 256.125
Hydrophobic surface: 407.343	Hydrophilic surface: 88.777

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.