MMsINC Database Search


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

MMsINC code: MMs02107225

Type: Neutral
Formula: C₂₂H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)Nc1ccccc1

InChI:

InChI=1/C22H17ClN2O/c23-17-12-10-16(11-13-17)14-25-15-20(19-8-4-5-9-21(19)25)22(26)24-18-6-2-1-3-7-18/h1-13,15H,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6473 kcal/mol

Physical Properties
Molecular Weight: 360.844 g/mol	logS: -6.04097	SlogP: 5.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0788893	Sterimol/B1: 4.25367	Sterimol/B2: 4.34538	Sterimol/B3: 4.86609
Sterimol/B4: 7.20985	Sterimol/L: 17.0937

Surface and Volume Properties
Accessible surface: 617.357	Positive charged surface: 299.038	Negative charged surface: 313.208	Volume: 346.125
Hydrophobic surface: 561.319	Hydrophilic surface: 56.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.