MMsINC Database Search


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

MMsINC code: MMs02232103

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C1(O)N(CCN)C(=O)c2c1cccc2

InChI:

InChI=1/C16H15ClN2O2/c17-12-7-5-11(6-8-12)16(21)14-4-2-1-3-13(14)15(20)19(16)10-9-18/h1-8,21H,9-10,18H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8734 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -3.59439	SlogP: 2.2594	Reactive groups: 0

Topological Properties
Globularity: 0.249443	Sterimol/B1: 2.81738	Sterimol/B2: 3.72599	Sterimol/B3: 4.1822
Sterimol/B4: 9.2791	Sterimol/L: 12.6221

Surface and Volume Properties
Accessible surface: 512.916	Positive charged surface: 270.994	Negative charged surface: 241.921	Volume: 277.875
Hydrophobic surface: 388.339	Hydrophilic surface: 124.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02232104
NCID-ZINC01572315