MMsINC Database Search


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MMsINC code: MMs01172834

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)C(CC)C)CCCC)ccc1

InChI:

InChI=1/C20H28ClN3O3/c1-4-6-10-22(20(27)15(3)5-2)12-18(25)23-13-19(26)24(14-23)17-9-7-8-16(21)11-17/h7-9,11,15H,4-6,10,12-14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5676 kcal/mol

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -4.17309	SlogP: 3.1475	Reactive groups: 0

Topological Properties
Globularity: 0.101053	Sterimol/B1: 2.43516	Sterimol/B2: 3.63349	Sterimol/B3: 5.9005
Sterimol/B4: 9.71821	Sterimol/L: 18.3263

Surface and Volume Properties
Accessible surface: 685.312	Positive charged surface: 413.392	Negative charged surface: 271.92	Volume: 381.375
Hydrophobic surface: 529.366	Hydrophilic surface: 155.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.