MMsINC Database Search


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

MMsINC code: MMs03903862

Type: Neutral
Formula: C₂₀H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(ccc1)\C=C\c1ncccc1

InChI:

InChI=1/C20H15ClN2O/c21-17-7-4-6-16(14-17)20(24)23-19-9-3-5-15(13-19)10-11-18-8-1-2-12-22-18/h1-14H,(H,23,24)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4087 kcal/mol

Physical Properties
Molecular Weight: 334.806 g/mol	logS: -5.23122	SlogP: 5.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0113407	Sterimol/B1: 2.85458	Sterimol/B2: 3.50937	Sterimol/B3: 4.26123
Sterimol/B4: 6.69846	Sterimol/L: 19.2047

Surface and Volume Properties
Accessible surface: 608.069	Positive charged surface: 299.538	Negative charged surface: 308.53	Volume: 317.375
Hydrophobic surface: 556.529	Hydrophilic surface: 51.54

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.