MMsINC Database Search


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

MMsINC code: MMs02851392

Type: Neutral
Formula: C₁₇H₂₁ClN₂

SMILES:

Clc1ccc(cc1)C(NCCN(C)C)c1ccccc1

InChI:

InChI=1/C17H21ClN2/c1-20(2)13-12-19-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17,19H,12-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1915 kcal/mol

Physical Properties
Molecular Weight: 288.822 g/mol	logS: -3.52546	SlogP: 3.6761	Reactive groups: 0

Topological Properties
Globularity: 0.148072	Sterimol/B1: 3.64634	Sterimol/B2: 3.928	Sterimol/B3: 3.94804
Sterimol/B4: 8.03443	Sterimol/L: 15.399

Surface and Volume Properties
Accessible surface: 558.478	Positive charged surface: 354.945	Negative charged surface: 203.533	Volume: 298.875
Hydrophobic surface: 550.504	Hydrophilic surface: 7.9739999999999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02851393
PUBCHEM-ZINC02014945