MMsINC Database Search


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

MMsINC code: MMs02155159

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccc(Oc2ncccc2NC(=O)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C20H17ClN2O2/c1-2-14-5-7-15(8-6-14)19(24)23-18-4-3-13-22-20(18)25-17-11-9-16(21)10-12-17/h3-13H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.861 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -5.91413	SlogP: 5.34197	Reactive groups: 0

Topological Properties
Globularity: 0.0404581	Sterimol/B1: 2.38395	Sterimol/B2: 3.9108	Sterimol/B3: 4.47295
Sterimol/B4: 7.27327	Sterimol/L: 19.0584

Surface and Volume Properties
Accessible surface: 630.818	Positive charged surface: 347.475	Negative charged surface: 283.344	Volume: 330.625
Hydrophobic surface: 563.674	Hydrophilic surface: 67.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.