MMsINC Database Search


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MMsINC code: MMs03783385

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)-c1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C

InChI:

InChI=1/C22H20ClN3O3/c1-12-19(14-9-17(27-2)21(29-4)18(10-14)28-3)16(11-24)22(25)26-20(12)13-5-7-15(23)8-6-13/h5-10H,1-4H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.863 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -6.37727	SlogP: 4.8571	Reactive groups: 0

Topological Properties
Globularity: 0.136199	Sterimol/B1: 3.50764	Sterimol/B2: 4.80822	Sterimol/B3: 5.19709
Sterimol/B4: 6.52615	Sterimol/L: 17.9989

Surface and Volume Properties
Accessible surface: 662.335	Positive charged surface: 433.531	Negative charged surface: 225.945	Volume: 378
Hydrophobic surface: 511.099	Hydrophilic surface: 151.236

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.