MMsINC Database Search


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

MMsINC code: MMs00539480

Type: Neutral
Formula: C₂₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=N\c1cc2oc(nc2cc1)-c1ccccc1

InChI:

InChI=1/C24H15ClN2O2/c25-18-8-6-16(7-9-18)22-13-11-20(28-22)15-26-19-10-12-21-23(14-19)29-24(27-21)17-4-2-1-3-5-17/h1-15H/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5867 kcal/mol

Physical Properties
Molecular Weight: 398.849 g/mol	logS: -9.50633	SlogP: 7.1588	Reactive groups: 0

Topological Properties
Globularity: 0.0126987	Sterimol/B1: 2.63285	Sterimol/B2: 3.4301	Sterimol/B3: 4.06038
Sterimol/B4: 6.27677	Sterimol/L: 22.7827

Surface and Volume Properties
Accessible surface: 701.769	Positive charged surface: 346.386	Negative charged surface: 355.383	Volume: 371
Hydrophobic surface: 637.178	Hydrophilic surface: 64.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.