MMsINC Database Search


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

MMsINC code: MMs03257995

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(\C=N\c2ccc(cc2)-c2[nH]c3c(n2)cccc3)c(O)c(OC)c1

InChI:

InChI=1/C21H16ClN3O2/c1-27-19-11-15(22)10-14(20(19)26)12-23-16-8-6-13(7-9-16)21-24-17-4-2-3-5-18(17)25-21/h2-12,26H,1H3,(H,24,25)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0636 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -6.8377	SlogP: 5.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0140453	Sterimol/B1: 2.24427	Sterimol/B2: 2.42974	Sterimol/B3: 3.86265
Sterimol/B4: 6.72323	Sterimol/L: 20.7918

Surface and Volume Properties
Accessible surface: 653.523	Positive charged surface: 381.231	Negative charged surface: 272.293	Volume: 346
Hydrophobic surface: 560.802	Hydrophilic surface: 92.721

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.