MMsINC Database Search


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MMsINC code: MMs01987942

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(NCCCOC(=O)C(C)C)c2c(n1)cccc2

InChI:

InChI=1/C21H22ClN3O2/c1-14(2)21(26)27-13-5-12-23-20-17-6-3-4-7-18(17)24-19(25-20)15-8-10-16(22)11-9-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1039 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -6.68293	SlogP: 4.9514	Reactive groups: 0

Topological Properties
Globularity: 0.0133715	Sterimol/B1: 2.37301	Sterimol/B2: 3.6323	Sterimol/B3: 6.89428
Sterimol/B4: 8.30586	Sterimol/L: 18.4345

Surface and Volume Properties
Accessible surface: 694.363	Positive charged surface: 397.558	Negative charged surface: 285.733	Volume: 367.625
Hydrophobic surface: 579.073	Hydrophilic surface: 115.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.