MMsINC Database Search


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

MMsINC code: MMs03218515

Type: Neutral
Formula: C₁₄H₁₅ClN₂

SMILES:

Clc1ccc(cc1)C(CCN)c1ncccc1

InChI:

InChI=1/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6619 kcal/mol

Physical Properties
Molecular Weight: 246.741 g/mol	logS: -2.58457	SlogP: 3.2157	Reactive groups: 0

Topological Properties
Globularity: 0.263363	Sterimol/B1: 2.91547	Sterimol/B2: 4.85228	Sterimol/B3: 5.40892
Sterimol/B4: 6.04701	Sterimol/L: 12.1921

Surface and Volume Properties
Accessible surface: 469.998	Positive charged surface: 280.03	Negative charged surface: 189.968	Volume: 242.875
Hydrophobic surface: 393.23	Hydrophilic surface: 76.768

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

MMs03218516
PUBCHEM-ZINC05162971