MMsINC Database Search


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

MMsINC code: MMs02019507

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₂

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1ccc(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C22H15ClN2O2/c23-18-6-2-1-5-15(18)11-14-21(26)24-17-12-9-16(10-13-17)22-25-19-7-3-4-8-20(19)27-22/h1-14H,(H,24,26)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7398 kcal/mol

Physical Properties
Molecular Weight: 374.827 g/mol	logS: -7.91065	SlogP: 5.8001	Reactive groups: 0

Topological Properties
Globularity: 0.00594143	Sterimol/B1: 2.14312	Sterimol/B2: 3.39702	Sterimol/B3: 3.55382
Sterimol/B4: 6.0041	Sterimol/L: 22.4422

Surface and Volume Properties
Accessible surface: 647.242	Positive charged surface: 315.585	Negative charged surface: 331.657	Volume: 346.125
Hydrophobic surface: 560.094	Hydrophilic surface: 87.148

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.