MMsINC Database Search


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

MMsINC code: MMs03436042

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H19ClN2O2/c19-15-8-6-14(7-9-15)18(23)10-12-21(13-11-18)17(22)20-16-4-2-1-3-5-16/h1-9,23H,10-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.68 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.17423	SlogP: 4.167	Reactive groups: 0

Topological Properties
Globularity: 0.0767017	Sterimol/B1: 3.48955	Sterimol/B2: 3.51714	Sterimol/B3: 3.97048
Sterimol/B4: 4.92154	Sterimol/L: 18.6475

Surface and Volume Properties
Accessible surface: 564.036	Positive charged surface: 313.571	Negative charged surface: 250.465	Volume: 308.375
Hydrophobic surface: 505.645	Hydrophilic surface: 58.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.