MMsINC Database Search


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

MMsINC code: MMs01619826

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nn(cc1C(=O)NC(CC)CO)-c1ccccc1

InChI:

InChI=1/C20H20ClN3O2/c1-2-16(13-25)22-20(26)18-12-24(17-6-4-3-5-7-17)23-19(18)14-8-10-15(21)11-9-14/h3-12,16,25H,2,13H2,1H3,(H,22,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7498 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.14083	SlogP: 3.6934	Reactive groups: 0

Topological Properties
Globularity: 0.10204	Sterimol/B1: 2.05364	Sterimol/B2: 2.79992	Sterimol/B3: 6.47199
Sterimol/B4: 11.8014	Sterimol/L: 14.7866

Surface and Volume Properties
Accessible surface: 637.819	Positive charged surface: 344.577	Negative charged surface: 293.241	Volume: 353.125
Hydrophobic surface: 524.74	Hydrophilic surface: 113.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.