MMsINC Database Search


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MMsINC code: MMs02569097

Type: Neutral
Formula: C₂₁H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N/Cc2cccnc2)/C=1

InChI:

InChI=1/C21H15ClN2O/c22-17-9-7-16(8-10-17)21-12-19(18-5-1-2-6-20(18)25-21)24-14-15-4-3-11-23-13-15/h1-13H,14H2/b24-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.627 kcal/mol

Physical Properties
Molecular Weight: 346.817 g/mol	logS: -5.88731	SlogP: 5.4242	Reactive groups: 0

Topological Properties
Globularity: 0.037923	Sterimol/B1: 3.0934	Sterimol/B2: 3.31516	Sterimol/B3: 3.71964
Sterimol/B4: 9.25494	Sterimol/L: 16.971

Surface and Volume Properties
Accessible surface: 593.962	Positive charged surface: 318.764	Negative charged surface: 275.199	Volume: 326.875
Hydrophobic surface: 560.948	Hydrophilic surface: 33.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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.