MMsINC Database Search


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MMsINC code: MMs01206854

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)Cc2oc3c(n2)cccc3)ccc1

InChI:

InChI=1/C21H16ClN3O2/c22-15-6-4-8-17(13-15)24-21(26)23-16-7-3-5-14(11-16)12-20-25-18-9-1-2-10-19(18)27-20/h1-11,13H,12H2,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9542 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -6.2511	SlogP: 5.71597	Reactive groups: 0

Topological Properties
Globularity: 0.0683634	Sterimol/B1: 2.53645	Sterimol/B2: 2.91109	Sterimol/B3: 4.57004
Sterimol/B4: 9.91296	Sterimol/L: 17.1241

Surface and Volume Properties
Accessible surface: 643.902	Positive charged surface: 353.164	Negative charged surface: 290.737	Volume: 344.625
Hydrophobic surface: 554.044	Hydrophilic surface: 89.858

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.