MMsINC Database Search


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

MMsINC code: MMs01393664

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)C(NC(=O)N)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H20ClN3O2/c20-16-7-5-14(6-8-16)17(22-19(21)25)11-18(24)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,17H,9-12H2,(H3,21,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5217 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -4.11278	SlogP: 3.38627	Reactive groups: 0

Topological Properties
Globularity: 0.116657	Sterimol/B1: 2.53086	Sterimol/B2: 4.35875	Sterimol/B3: 5.09973
Sterimol/B4: 6.78607	Sterimol/L: 16.4346

Surface and Volume Properties
Accessible surface: 609.476	Positive charged surface: 353.288	Negative charged surface: 256.188	Volume: 331
Hydrophobic surface: 475.697	Hydrophilic surface: 133.779

Pharmacophoric Properties
Hydrogen bond donors: 2	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.