MMsINC Database Search


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MMsINC code: MMs02960222

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H22ClN3O/c1-2-17-9-11-20(12-10-17)25-22(27)26(15-18-6-5-13-24-14-18)16-19-7-3-4-8-21(19)23/h3-14H,2,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8447 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -5.32329	SlogP: 6.06447	Reactive groups: 0

Topological Properties
Globularity: 0.0748462	Sterimol/B1: 3.59557	Sterimol/B2: 4.067	Sterimol/B3: 6.44797
Sterimol/B4: 7.47537	Sterimol/L: 17.0195

Surface and Volume Properties
Accessible surface: 635.921	Positive charged surface: 389.364	Negative charged surface: 246.558	Volume: 370.75
Hydrophobic surface: 570.745	Hydrophilic surface: 65.176

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

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Ions/Tautomers related molecules: no related molecules available.