MMsINC Database Search


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

MMsINC code: MMs01481505

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccncc2)c2ccccc2)ccc1OC

InChI:

InChI=1/C21H17ClN2O4/c1-27-18-8-7-16(13-17(18)22)24-20(25)19(14-5-3-2-4-6-14)28-21(26)15-9-11-23-12-10-15/h2-13,19H,1H3,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.485 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -5.05747	SlogP: 4.3759	Reactive groups: 0

Topological Properties
Globularity: 0.0715967	Sterimol/B1: 2.96467	Sterimol/B2: 3.90861	Sterimol/B3: 3.97426
Sterimol/B4: 9.19856	Sterimol/L: 17.9485

Surface and Volume Properties
Accessible surface: 663.922	Positive charged surface: 393.089	Negative charged surface: 270.833	Volume: 360.875
Hydrophobic surface: 585.162	Hydrophilic surface: 78.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.