MMsINC Database Search


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MMsINC code: MMs00200725

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OC)ccc1)-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C22H17ClN2O3/c1-13-6-9-18-20(10-13)28-22(25-18)15-7-8-17(23)19(12-15)24-21(26)14-4-3-5-16(11-14)27-2/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.403 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.92913	SlogP: 5.71752	Reactive groups: 0

Topological Properties
Globularity: 0.0103935	Sterimol/B1: 2.51072	Sterimol/B2: 2.86305	Sterimol/B3: 3.86011
Sterimol/B4: 8.51412	Sterimol/L: 19.52

Surface and Volume Properties
Accessible surface: 667.726	Positive charged surface: 372.651	Negative charged surface: 295.074	Volume: 360
Hydrophobic surface: 584.049	Hydrophilic surface: 83.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.