MMsINC Database Search


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MMsINC code: MMs03588703

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)\C=C(/Oc1ccc(OC)cc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H17ClN2O2/c1-26-17-9-11-18(12-10-17)27-21(14-15-5-4-6-16(23)13-15)22-24-19-7-2-3-8-20(19)25-22/h2-14H,1H3,(H,24,25)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.344 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -6.48709	SlogP: 5.802	Reactive groups: 0

Topological Properties
Globularity: 0.163126	Sterimol/B1: 2.61642	Sterimol/B2: 5.97311	Sterimol/B3: 6.538
Sterimol/B4: 6.80673	Sterimol/L: 15.3647

Surface and Volume Properties
Accessible surface: 625.227	Positive charged surface: 349.532	Negative charged surface: 275.695	Volume: 350.375
Hydrophobic surface: 595.842	Hydrophilic surface: 29.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.