MMsINC Database Search


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MMsINC code: MMs01201927

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(C(C(=O)NCCC)C)C2=O)cccc3)ccc1

InChI:

InChI=1/C20H20ClN3O3/c1-3-11-22-18(25)13(2)23-17-10-5-4-9-16(17)19(26)24(20(23)27)15-8-6-7-14(21)12-15/h4-10,12-13H,3,11H2,1-2H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3729 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -5.31283	SlogP: 3.8415	Reactive groups: 0

Topological Properties
Globularity: 0.116698	Sterimol/B1: 2.61502	Sterimol/B2: 4.54748	Sterimol/B3: 5.4009
Sterimol/B4: 8.67684	Sterimol/L: 16.6183

Surface and Volume Properties
Accessible surface: 637.75	Positive charged surface: 352.96	Negative charged surface: 284.789	Volume: 353.125
Hydrophobic surface: 524.489	Hydrophilic surface: 113.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.