MMsINC Database Search


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

MMsINC code: MMs00933022

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccc(N2OC3C(C2c2ccccc2)C(=O)N(CC)C3=O)cc1

InChI:

InChI=1/C19H17ClN2O3/c1-2-21-18(23)15-16(12-6-4-3-5-7-12)22(25-17(15)19(21)24)14-10-8-13(20)9-11-14/h3-11,15-17H,2H2,1H3/t15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.273 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.66736	SlogP: 3.3019	Reactive groups: 1

Topological Properties
Globularity: 0.231362	Sterimol/B1: 2.10333	Sterimol/B2: 4.54641	Sterimol/B3: 6.26234
Sterimol/B4: 6.91573	Sterimol/L: 14.4339

Surface and Volume Properties
Accessible surface: 547.434	Positive charged surface: 295.203	Negative charged surface: 252.231	Volume: 319.75
Hydrophobic surface: 457.659	Hydrophilic surface: 89.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.