MMsINC Database Search


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

MMsINC code: MMs00382063

Type: Neutral
Formula: C₂₃H₂₁ClN₂O

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)CN2CCc3c(C2)cccc3)ccc1

InChI:

InChI=1/C23H21ClN2O/c24-21-6-3-7-22(14-21)25-23(27)19-10-8-17(9-11-19)15-26-13-12-18-4-1-2-5-20(18)16-26/h1-11,14H,12-13,15-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0174 kcal/mol

Physical Properties
Molecular Weight: 376.887 g/mol	logS: -5.91238	SlogP: 5.68337	Reactive groups: 0

Topological Properties
Globularity: 0.0663071	Sterimol/B1: 2.86416	Sterimol/B2: 4.22453	Sterimol/B3: 4.54383
Sterimol/B4: 7.7265	Sterimol/L: 18.5655

Surface and Volume Properties
Accessible surface: 653.326	Positive charged surface: 360.859	Negative charged surface: 292.466	Volume: 365.25
Hydrophobic surface: 608.009	Hydrophilic surface: 45.317

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00382064
ASINEX-ZINC04851627