MMsINC Database Search


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

MMsINC code: MMs01365912

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C(=O)NCCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H17ClN2O2/c19-15-7-3-2-6-14(15)18(23)20-11-9-17(22)21-12-10-13-5-1-4-8-16(13)21/h1-8H,9-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5339 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.22153	SlogP: 3.04917	Reactive groups: 0

Topological Properties
Globularity: 0.00879797	Sterimol/B1: 2.38052	Sterimol/B2: 2.38058	Sterimol/B3: 2.49126
Sterimol/B4: 7.44508	Sterimol/L: 16.8876

Surface and Volume Properties
Accessible surface: 577.232	Positive charged surface: 325.039	Negative charged surface: 252.193	Volume: 306.75
Hydrophobic surface: 508.705	Hydrophilic surface: 68.527

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.