MMsINC Database Search


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

MMsINC code: MMs01884133

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1ccccc1COc1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H16ClN3O/c24-19-9-3-1-8-17(19)15-28-22-12-6-2-7-16(22)13-18(14-25)23-26-20-10-4-5-11-21(20)27-23/h1-13H,15H2,(H,26,27)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.736 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -6.82321	SlogP: 6.12588	Reactive groups: 0

Topological Properties
Globularity: 0.0225239	Sterimol/B1: 3.18509	Sterimol/B2: 3.18938	Sterimol/B3: 3.24414
Sterimol/B4: 10.6326	Sterimol/L: 17.6519

Surface and Volume Properties
Accessible surface: 655.837	Positive charged surface: 320.105	Negative charged surface: 335.732	Volume: 362.25
Hydrophobic surface: 562.324	Hydrophilic surface: 93.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.