MMsINC Database Search


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MMsINC code: MMs01031631

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Clc1c(cc(OCC(=O)N(Cc2ccccc2)c2ncccc2)cc1C)C

InChI:

InChI=1/C22H21ClN2O2/c1-16-12-19(13-17(2)22(16)23)27-15-21(26)25(20-10-6-7-11-24-20)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.448 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -5.20195	SlogP: 5.23044	Reactive groups: 0

Topological Properties
Globularity: 0.101931	Sterimol/B1: 3.225	Sterimol/B2: 3.94083	Sterimol/B3: 4.21026
Sterimol/B4: 8.82056	Sterimol/L: 16.369

Surface and Volume Properties
Accessible surface: 652.879	Positive charged surface: 376.333	Negative charged surface: 276.546	Volume: 368.125
Hydrophobic surface: 611.196	Hydrophilic surface: 41.683

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.