MMsINC Database Search


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MMsINC code: MMs00707028

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)COc1ccccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O3/c1-13-5-2-3-6-17(13)27-12-19(26)24-16-11-14(8-9-15(16)22)21-25-20-18(28-21)7-4-10-23-20/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.207 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.0936	SlogP: 4.86912	Reactive groups: 0

Topological Properties
Globularity: 0.0154579	Sterimol/B1: 2.18581	Sterimol/B2: 3.2167	Sterimol/B3: 3.72135
Sterimol/B4: 9.93061	Sterimol/L: 19.2724

Surface and Volume Properties
Accessible surface: 665.669	Positive charged surface: 373.768	Negative charged surface: 291.901	Volume: 352.875
Hydrophobic surface: 561.347	Hydrophilic surface: 104.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.