MMsINC Database Search


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

MMsINC code: MMs03466315

Type: Neutral
Formula: C₂₀H₂₆ClN₃

SMILES:

Clc1ccc(cc1)C(NCCN1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C20H26ClN3/c1-23-13-15-24(16-14-23)12-11-22-20(17-5-3-2-4-6-17)18-7-9-19(21)10-8-18/h2-10,20,22H,11-16H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0959 kcal/mol

Physical Properties
Molecular Weight: 343.902 g/mol	logS: -3.57219	SlogP: 3.3619	Reactive groups: 0

Topological Properties
Globularity: 0.0880925	Sterimol/B1: 3.545	Sterimol/B2: 4.55833	Sterimol/B3: 5.56615
Sterimol/B4: 6.07598	Sterimol/L: 18.227

Surface and Volume Properties
Accessible surface: 636.133	Positive charged surface: 430.507	Negative charged surface: 205.626	Volume: 355.5
Hydrophobic surface: 627.423	Hydrophilic surface: 8.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03466316
PUBCHEM-ZINC05966521