MMsINC Database Search


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

MMsINC code: MMs00767261

Type: Neutral
Formula: C₁₅H₂₂ClN₃O₂

SMILES:

Clc1cccc(NC(=O)CN2CCN(CC2)CCO)c1C

InChI:

InChI=1/C15H22ClN3O2/c1-12-13(16)3-2-4-14(12)17-15(21)11-19-7-5-18(6-8-19)9-10-20/h2-4,20H,5-11H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.338 kcal/mol

Physical Properties
Molecular Weight: 311.813 g/mol	logS: -2.22381	SlogP: 1.19682	Reactive groups: 0

Topological Properties
Globularity: 0.038581	Sterimol/B1: 2.64902	Sterimol/B2: 3.23791	Sterimol/B3: 3.4917
Sterimol/B4: 6.72996	Sterimol/L: 17.5725

Surface and Volume Properties
Accessible surface: 560.798	Positive charged surface: 394.562	Negative charged surface: 166.236	Volume: 295.875
Hydrophobic surface: 477.903	Hydrophilic surface: 82.895

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00767262
CHEMBRIDGE-ZINC04278510