MMsINC Database Search


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MMsINC code: MMs02980764

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1ccccc1CCNC(=O)\C(=C/c1ccc(OC)c(OC)c1OC)\C#N

InChI:

InChI=1/C21H21ClN2O4/c1-26-18-9-8-15(19(27-2)20(18)28-3)12-16(13-23)21(25)24-11-10-14-6-4-5-7-17(14)22/h4-9,12H,10-11H2,1-3H3,(H,24,25)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.344 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.13859	SlogP: 3.63165	Reactive groups: 0

Topological Properties
Globularity: 0.08976	Sterimol/B1: 2.41949	Sterimol/B2: 3.80775	Sterimol/B3: 4.61243
Sterimol/B4: 10.612	Sterimol/L: 17.4944

Surface and Volume Properties
Accessible surface: 682.831	Positive charged surface: 455.261	Negative charged surface: 227.57	Volume: 374.375
Hydrophobic surface: 572.327	Hydrophilic surface: 110.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.