MMsINC Database Search


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MMsINC code: MMs02153435

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(N2CCC(n3cccc3)CC2)cc1

InChI:

InChI=1/C22H22ClN3O/c23-18-5-3-17(4-6-18)22(27)24-19-7-9-20(10-8-19)26-15-11-21(12-16-26)25-13-1-2-14-25/h1-10,13-14,21H,11-12,15-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.46 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -4.70052	SlogP: 5.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0238387	Sterimol/B1: 2.66681	Sterimol/B2: 3.85501	Sterimol/B3: 3.88883
Sterimol/B4: 4.16837	Sterimol/L: 22.96

Surface and Volume Properties
Accessible surface: 655.999	Positive charged surface: 358.081	Negative charged surface: 297.918	Volume: 365.625
Hydrophobic surface: 578.098	Hydrophilic surface: 77.901

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

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Ions/Tautomers related molecules: no related molecules available.