MMsINC Database Search


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MMsINC code: MMs01177667

Type: Neutral
Formula: C₂₂H₃₀ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(CC2CC2)C(=O)CCCCC)c1C

InChI:

InChI=1/C22H30ClN3O3/c1-3-4-5-9-20(27)24(12-17-10-11-17)13-21(28)25-14-22(29)26(15-25)19-8-6-7-18(23)16(19)2/h6-8,17H,3-5,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2183 kcal/mol

Physical Properties
Molecular Weight: 419.953 g/mol	logS: -4.74674	SlogP: 3.60002	Reactive groups: 0

Topological Properties
Globularity: 0.0439982	Sterimol/B1: 2.60762	Sterimol/B2: 3.33648	Sterimol/B3: 4.84304
Sterimol/B4: 9.15067	Sterimol/L: 20.9556

Surface and Volume Properties
Accessible surface: 741.738	Positive charged surface: 470.854	Negative charged surface: 270.884	Volume: 413.25
Hydrophobic surface: 578.901	Hydrophilic surface: 162.837

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.