MMsINC Database Search


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

MMsINC code: MMs01558496

Type: Tautomer
Formula: C₂₁H₁₅ClN₂

SMILES:

Clc1ccccc1\C=C(/c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15ClN2/c22-18-11-5-4-10-16(18)14-17(15-8-2-1-3-9-15)21-23-19-12-6-7-13-20(19)24-21/h1-14H,(H,23,24)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4236 kcal/mol

Physical Properties
Molecular Weight: 330.818 g/mol	logS: -6.39546	SlogP: 5.62249	Reactive groups: 0

Topological Properties
Globularity: 0.155078	Sterimol/B1: 3.55838	Sterimol/B2: 3.68841	Sterimol/B3: 5.05902
Sterimol/B4: 7.18985	Sterimol/L: 13.6122

Surface and Volume Properties
Accessible surface: 576.588	Positive charged surface: 290.331	Negative charged surface: 286.257	Volume: 319.5
Hydrophobic surface: 546.941	Hydrophilic surface: 29.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01558495
ENAMINE-ZINC04863836