MMsINC Database Search


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MMsINC code: MMs00966564

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)c(OC)cc1OC

InChI:

InChI=1/C22H20ClN3O3/c1-13-8-9-20(24-12-13)26-21(14-6-4-5-7-15(14)22(26)27)25-17-10-16(23)18(28-2)11-19(17)29-3/h4-12,21,25H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.009 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -4.89145	SlogP: 4.92722	Reactive groups: 0

Topological Properties
Globularity: 0.172433	Sterimol/B1: 2.15363	Sterimol/B2: 5.21746	Sterimol/B3: 5.85876
Sterimol/B4: 10.7136	Sterimol/L: 15.968

Surface and Volume Properties
Accessible surface: 655.256	Positive charged surface: 421.412	Negative charged surface: 233.844	Volume: 375.125
Hydrophobic surface: 581.933	Hydrophilic surface: 73.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.