MMsINC Database Search


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MMsINC code: MMs00658772

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1ccc2c(nc(cc2C(=O)N2CCCCCC2)-c2ncccc2)c1C

InChI:

InChI=1/C22H22ClN3O/c1-15-18(23)10-9-16-17(22(27)26-12-6-2-3-7-13-26)14-20(25-21(15)16)19-8-4-5-11-24-19/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4332 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -4.97008	SlogP: 5.27482	Reactive groups: 0

Topological Properties
Globularity: 0.0977674	Sterimol/B1: 3.54696	Sterimol/B2: 4.47449	Sterimol/B3: 4.65615
Sterimol/B4: 9.64154	Sterimol/L: 14.885

Surface and Volume Properties
Accessible surface: 611.488	Positive charged surface: 380.679	Negative charged surface: 227.309	Volume: 363.25
Hydrophobic surface: 559.642	Hydrophilic surface: 51.846

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.