MMsINC Database Search


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

MMsINC code: MMs03063667

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O

SMILES:

Clc1ccccc1C(N1CCCNCC1)c1cc(Cl)ccc1OC

InChI:

InChI=1/C19H22Cl2N2O/c1-24-18-8-7-14(20)13-16(18)19(15-5-2-3-6-17(15)21)23-11-4-9-22-10-12-23/h2-3,5-8,13,19,22H,4,9-12H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.857 kcal/mol

Physical Properties
Molecular Weight: 365.304 g/mol	logS: -4.66074	SlogP: 4.4822	Reactive groups: 0

Topological Properties
Globularity: 0.425547	Sterimol/B1: 2.09886	Sterimol/B2: 3.87476	Sterimol/B3: 7.24342
Sterimol/B4: 7.69353	Sterimol/L: 12.4756

Surface and Volume Properties
Accessible surface: 557.407	Positive charged surface: 347.296	Negative charged surface: 210.111	Volume: 341.875
Hydrophobic surface: 533.115	Hydrophilic surface: 24.292

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

MMs03063668
PUBCHEM-ZINC03736026