MMsINC Database Search


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MMsINC code: MMs00365840

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄

SMILES:

Clc1ccc(N2C(=O)C(N(CCc3cc(OC)c(OC)cc3)C)CC2=O)cc1

InChI:

InChI=1/C21H23ClN2O4/c1-23(11-10-14-4-9-18(27-2)19(12-14)28-3)17-13-20(25)24(21(17)26)16-7-5-15(22)6-8-16/h4-9,12,17H,10-11,13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.192 kcal/mol

Physical Properties
Molecular Weight: 402.878 g/mol	logS: -4.46136	SlogP: 3.16357	Reactive groups: 0

Topological Properties
Globularity: 0.0762519	Sterimol/B1: 2.02687	Sterimol/B2: 3.03469	Sterimol/B3: 4.58364
Sterimol/B4: 10.0911	Sterimol/L: 18.0288

Surface and Volume Properties
Accessible surface: 684.346	Positive charged surface: 440.369	Negative charged surface: 243.977	Volume: 376.125
Hydrophobic surface: 601.555	Hydrophilic surface: 82.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.