MMsINC Database Search


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MMsINC code: MMs02805258

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1c(C)c(\C=N\c2cc(-c3[nH]c4c(n3)cccc4)c(O)cc2)c(O)cc1C

InChI:

InChI=1/C22H18ClN3O2/c1-12-9-20(28)16(13(2)21(12)23)11-24-14-7-8-19(27)15(10-14)22-25-17-5-3-4-6-18(17)26-22/h3-11,27-28H,1-2H3,(H,25,26)/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9629 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -6.74631	SlogP: 5.66194	Reactive groups: 0

Topological Properties
Globularity: 0.029136	Sterimol/B1: 2.92834	Sterimol/B2: 3.55886	Sterimol/B3: 3.77465
Sterimol/B4: 7.65138	Sterimol/L: 19.9195

Surface and Volume Properties
Accessible surface: 657.974	Positive charged surface: 373.989	Negative charged surface: 283.985	Volume: 358.875
Hydrophobic surface: 544.657	Hydrophilic surface: 113.317

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.