MMsINC Database Search


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MMsINC code: MMs00869337

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1709 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -6.99638	SlogP: 5.0955	Reactive groups: 1

Topological Properties
Globularity: 0.00776042	Sterimol/B1: 2.37507	Sterimol/B2: 2.37583	Sterimol/B3: 7.26043
Sterimol/B4: 8.02578	Sterimol/L: 19.4311

Surface and Volume Properties
Accessible surface: 700.165	Positive charged surface: 404.226	Negative charged surface: 284.868	Volume: 365.125
Hydrophobic surface: 595.92	Hydrophilic surface: 104.245

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.