MMsINC Database Search


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

MMsINC code: MMs00108508

Type: Neutral
Formula: C₁₆H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C1CCCC1

InChI:

InChI=1/C16H21ClN2O/c17-14-5-3-4-13(12-14)16(20)19-10-8-18(9-11-19)15-6-1-2-7-15/h3-5,12,15H,1-2,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7022 kcal/mol

Physical Properties
Molecular Weight: 292.81 g/mol	logS: -3.16196	SlogP: 3.0404	Reactive groups: 0

Topological Properties
Globularity: 0.136681	Sterimol/B1: 2.53866	Sterimol/B2: 2.73626	Sterimol/B3: 5.8143
Sterimol/B4: 6.21973	Sterimol/L: 14.5142

Surface and Volume Properties
Accessible surface: 527.01	Positive charged surface: 334.156	Negative charged surface: 192.854	Volume: 285.25
Hydrophobic surface: 491.419	Hydrophilic surface: 35.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00108509
ASINEX-ZINC00285061