MMsINC Database Search


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MMsINC code: MMs02168772

Type: Neutral
Formula: C₂₂H₂₆ClN₃O

SMILES:

Clc1cc2c(N(C)C(=O)C(N=C2c2ccccc2)N(C(C)C)C(C)C)cc1

InChI:

InChI=1/C22H26ClN3O/c1-14(2)26(15(3)4)21-22(27)25(5)19-12-11-17(23)13-18(19)20(24-21)16-9-7-6-8-10-16/h6-15,21H,1-5H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.399 kcal/mol

Physical Properties
Molecular Weight: 383.923 g/mol	logS: -5.61915	SlogP: 4.5987	Reactive groups: 0

Topological Properties
Globularity: 0.306193	Sterimol/B1: 2.39363	Sterimol/B2: 4.97171	Sterimol/B3: 5.53549
Sterimol/B4: 8.56229	Sterimol/L: 14.076

Surface and Volume Properties
Accessible surface: 588.415	Positive charged surface: 329.298	Negative charged surface: 259.117	Volume: 374.5
Hydrophobic surface: 494.884	Hydrophilic surface: 93.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.