MMsINC Database Search


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

MMsINC code: MMs03044597

Type: Neutral
Formula: C₂₀H₂₅ClN₂O

SMILES:

Clc1cc(C(N2CCCNCC2)c2ccccc2)c(OCC)cc1

InChI:

InChI=1/C20H25ClN2O/c1-2-24-19-10-9-17(21)15-18(19)20(16-7-4-3-5-8-16)23-13-6-11-22-12-14-23/h3-5,7-10,15,20,22H,2,6,11-14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1328 kcal/mol

Physical Properties
Molecular Weight: 344.886 g/mol	logS: -4.25366	SlogP: 4.2189	Reactive groups: 0

Topological Properties
Globularity: 0.273916	Sterimol/B1: 2.39476	Sterimol/B2: 5.50019	Sterimol/B3: 6.30889
Sterimol/B4: 7.73225	Sterimol/L: 14.137

Surface and Volume Properties
Accessible surface: 584.195	Positive charged surface: 384.03	Negative charged surface: 200.165	Volume: 343.875
Hydrophobic surface: 541.234	Hydrophilic surface: 42.961

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

MMs03044598
PUBCHEM-ZINC03692720