MMsINC Database Search


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MMsINC code: MMs00783128

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(ccc1C(=O)Nc1cccc(-c2oc3cccnc3n2)c1C)C

InChI:

InChI=1/C21H16ClN3O2/c1-12-8-9-15(16(22)11-12)20(26)24-17-6-3-5-14(13(17)2)21-25-19-18(27-21)7-4-10-23-19/h3-11H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.024 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -8.4907	SlogP: 5.41234	Reactive groups: 0

Topological Properties
Globularity: 0.0172682	Sterimol/B1: 2.79107	Sterimol/B2: 2.81765	Sterimol/B3: 3.12541
Sterimol/B4: 7.44414	Sterimol/L: 19.905

Surface and Volume Properties
Accessible surface: 625.146	Positive charged surface: 341.033	Negative charged surface: 284.113	Volume: 344.25
Hydrophobic surface: 552.976	Hydrophilic surface: 72.17

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.