MMsINC Database Search


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

MMsINC code: MMs02783680

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C20H23ClN2O2/c1-2-25-19-11-6-15(14-18(19)21)20(24)22-16-7-9-17(10-8-16)23-12-4-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.641 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -5.14831	SlogP: 4.9813	Reactive groups: 0

Topological Properties
Globularity: 0.01697	Sterimol/B1: 3.29461	Sterimol/B2: 3.39692	Sterimol/B3: 3.63943
Sterimol/B4: 4.82787	Sterimol/L: 21.6641

Surface and Volume Properties
Accessible surface: 636.176	Positive charged surface: 400.375	Negative charged surface: 235.801	Volume: 345.125
Hydrophobic surface: 561.519	Hydrophilic surface: 74.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.