MMsINC Database Search


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

MMsINC code: MMs00901434

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H21ClN2O2/c1-14-6-8-15(9-7-14)12-22-20(25)18-10-11-19(24)23(18)13-16-4-2-3-5-17(16)21/h2-9,18H,10-13H2,1H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7936 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.80623	SlogP: 3.98862	Reactive groups: 0

Topological Properties
Globularity: 0.0632349	Sterimol/B1: 2.92628	Sterimol/B2: 3.87122	Sterimol/B3: 4.71241
Sterimol/B4: 5.96109	Sterimol/L: 18.647

Surface and Volume Properties
Accessible surface: 617.835	Positive charged surface: 351.929	Negative charged surface: 265.906	Volume: 342.875
Hydrophobic surface: 544.264	Hydrophilic surface: 73.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.