MMsINC Database Search


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

MMsINC code: MMs01030852

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(CNCCC(C)C)c1C(O)=O

InChI:

InChI=1/C22H25ClN2O2/c1-15(2)11-12-24-13-18-17-8-4-6-10-20(17)25(21(18)22(26)27)14-16-7-3-5-9-19(16)23/h3-10,15,24H,11-14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7488 kcal/mol

Physical Properties
Molecular Weight: 384.907 g/mol	logS: -5.49322	SlogP: 5.7097	Reactive groups: 0

Topological Properties
Globularity: 0.0614279	Sterimol/B1: 2.40716	Sterimol/B2: 4.83249	Sterimol/B3: 5.5402
Sterimol/B4: 5.92228	Sterimol/L: 18.3715

Surface and Volume Properties
Accessible surface: 654.786	Positive charged surface: 388.143	Negative charged surface: 261.685	Volume: 376.5
Hydrophobic surface: 520.312	Hydrophilic surface: 134.474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.