MMsINC Database Search


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MMsINC code: MMs00557300

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccccc1COc1ccc(cc1OC)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C21H19ClN2O3/c1-14-6-5-9-20(23-14)24-21(25)15-10-11-18(19(12-15)26-2)27-13-16-7-3-4-8-17(16)22/h3-12H,13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.95 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -5.32433	SlogP: 5.14972	Reactive groups: 0

Topological Properties
Globularity: 0.00414344	Sterimol/B1: 2.33973	Sterimol/B2: 2.51041	Sterimol/B3: 4.78337
Sterimol/B4: 6.88977	Sterimol/L: 20.3723

Surface and Volume Properties
Accessible surface: 668.599	Positive charged surface: 387.34	Negative charged surface: 281.259	Volume: 357.25
Hydrophobic surface: 608.529	Hydrophilic surface: 60.07

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.