MMsINC Database Search


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

MMsINC code: MMs02055376

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CC(NC(=O)CCCc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C20H21ClN2O2/c21-16-9-11-18(12-10-16)23-14-17(13-20(23)25)22-19(24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,17H,4,7-8,13-14H2,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3813 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.64511	SlogP: 3.58437	Reactive groups: 0

Topological Properties
Globularity: 0.0524364	Sterimol/B1: 3.94415	Sterimol/B2: 4.03796	Sterimol/B3: 4.18115
Sterimol/B4: 4.2859	Sterimol/L: 21.348

Surface and Volume Properties
Accessible surface: 638.844	Positive charged surface: 358.818	Negative charged surface: 280.026	Volume: 344.375
Hydrophobic surface: 564.182	Hydrophilic surface: 74.662

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.