MMsINC Database Search


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MMsINC code: MMs00337990

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₄

SMILES:

Clc1cc(cc(OCC)c1OCC(OC)=O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H18ClN3O4/c1-3-28-18-10-13(9-15(22)20(18)29-12-19(26)27-2)8-14(11-23)21-24-16-6-4-5-7-17(16)25-21/h4-10H,3,12H2,1-2H3,(H,24,25)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.768 kcal/mol

Physical Properties
Molecular Weight: 411.845 g/mol	logS: -5.84107	SlogP: 4.23098	Reactive groups: 1

Topological Properties
Globularity: 0.120719	Sterimol/B1: 2.34552	Sterimol/B2: 2.51771	Sterimol/B3: 6.23455
Sterimol/B4: 8.85387	Sterimol/L: 16.8431

Surface and Volume Properties
Accessible surface: 680.09	Positive charged surface: 412.744	Negative charged surface: 267.345	Volume: 374.25
Hydrophobic surface: 504.436	Hydrophilic surface: 175.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.