MMsINC Database Search


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MMsINC code: MMs03222664

Type: Neutral
Formula: C₂₃H₂₂ClN₃O

SMILES:

Clc1ccc(N/C(=N/Cc2ccccc2)/Nc2ccc(OCC=C)cc2)cc1

InChI:

InChI=1/C23H22ClN3O/c1-2-16-28-22-14-12-21(13-15-22)27-23(25-17-18-6-4-3-5-7-18)26-20-10-8-19(24)9-11-20/h2-15H,1,16-17H2,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.602 kcal/mol

Physical Properties
Molecular Weight: 391.902 g/mol	logS: -6.39562	SlogP: 6.2514	Reactive groups: 0

Topological Properties
Globularity: 0.0810193	Sterimol/B1: 3.28515	Sterimol/B2: 4.29077	Sterimol/B3: 5.88353
Sterimol/B4: 7.75205	Sterimol/L: 18.7635

Surface and Volume Properties
Accessible surface: 698.87	Positive charged surface: 368.699	Negative charged surface: 330.171	Volume: 382.5
Hydrophobic surface: 600.173	Hydrophilic surface: 98.697

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