MMsINC Database Search


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

MMsINC code: MMs01611067

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)N(Cc1oc(cc1)C)C

InChI:

InChI=1/C17H19ClN2O3/c1-12-3-8-15(23-12)11-20(2)16(21)9-10-19-17(22)13-4-6-14(18)7-5-13/h3-8H,9-11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3965 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -4.04666	SlogP: 3.28632	Reactive groups: 0

Topological Properties
Globularity: 0.0728118	Sterimol/B1: 2.19782	Sterimol/B2: 3.77149	Sterimol/B3: 5.09336
Sterimol/B4: 6.15815	Sterimol/L: 20.055

Surface and Volume Properties
Accessible surface: 620.738	Positive charged surface: 359.215	Negative charged surface: 261.524	Volume: 313.75
Hydrophobic surface: 536.603	Hydrophilic surface: 84.135

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.