MMsINC Database Search


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

MMsINC code: MMs01382974

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1ccccc1CN(CC(=O)Nc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C22H21ClN2O/c1-25(15-18-11-5-7-13-20(18)23)16-22(26)24-21-14-8-6-12-19(21)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.707 kcal/mol

Physical Properties
Molecular Weight: 364.876 g/mol	logS: -6.41343	SlogP: 5.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0633658	Sterimol/B1: 2.55509	Sterimol/B2: 4.93202	Sterimol/B3: 5.50587
Sterimol/B4: 6.82354	Sterimol/L: 17.4684

Surface and Volume Properties
Accessible surface: 625.387	Positive charged surface: 356.231	Negative charged surface: 266.229	Volume: 358.25
Hydrophobic surface: 596.117	Hydrophilic surface: 29.27

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

MMs01382975
ENAMINE-ZINC03340709