MMsINC Database Search


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

MMsINC code: MMs01030786

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNCc1c2c(n(CC)c1C(O)=O)cccc2

InChI:

InChI=1/C20H21ClN2O2/c1-2-23-18-6-4-3-5-16(18)17(19(23)20(24)25)13-22-12-11-14-7-9-15(21)10-8-14/h3-10,22H,2,11-13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0838 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.32248	SlogP: 4.87787	Reactive groups: 0

Topological Properties
Globularity: 0.029789	Sterimol/B1: 2.56871	Sterimol/B2: 3.65719	Sterimol/B3: 3.85741
Sterimol/B4: 7.80228	Sterimol/L: 18.7603

Surface and Volume Properties
Accessible surface: 627.387	Positive charged surface: 359.954	Negative charged surface: 263.06	Volume: 343.25
Hydrophobic surface: 512.376	Hydrophilic surface: 115.011

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