MMsINC Database Search


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

MMsINC code: MMs00200939

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc(C(NC(=O)CC)c2ccccc2OC)c(O)c2ncccc12

InChI:

InChI=1/C20H19ClN2O3/c1-3-17(24)23-18(13-7-4-5-9-16(13)26-2)14-11-15(21)12-8-6-10-22-19(12)20(14)25/h4-11,18,25H,3H2,1-2H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3543 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.5193	SlogP: 4.3135	Reactive groups: 0

Topological Properties
Globularity: 0.217488	Sterimol/B1: 2.39961	Sterimol/B2: 4.57336	Sterimol/B3: 4.88518
Sterimol/B4: 9.40433	Sterimol/L: 14.647

Surface and Volume Properties
Accessible surface: 619.08	Positive charged surface: 389.121	Negative charged surface: 224.674	Volume: 340.875
Hydrophobic surface: 509.339	Hydrophilic surface: 109.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.