MMsINC Database Search


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MMsINC code: MMs03494392

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCC(OC)=O)c2cc1

InChI:

InChI=1/C21H23ClN2O3/c1-26-15-8-10-18-17(13-15)21(16-9-7-14(22)12-19(16)24-18)23-11-5-3-4-6-20(25)27-2/h7-10,12-13H,3-6,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.271 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -5.29663	SlogP: 5.1953	Reactive groups: 1

Topological Properties
Globularity: 0.0308073	Sterimol/B1: 2.43586	Sterimol/B2: 3.04285	Sterimol/B3: 3.15202
Sterimol/B4: 13.2252	Sterimol/L: 18.5268

Surface and Volume Properties
Accessible surface: 682.379	Positive charged surface: 448.289	Negative charged surface: 224.566	Volume: 368
Hydrophobic surface: 585.986	Hydrophilic surface: 96.393

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.