MMsINC Database Search


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MMsINC code: MMs00904372

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCc2occc2)ccc1C

InChI:

InChI=1/C20H16ClN3O2/c1-13-4-6-15(10-17(13)21)24-12-23-18-9-14(5-7-19(18)24)20(25)22-11-16-3-2-8-26-16/h2-10,12H,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1817 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -6.08281	SlogP: 4.77672	Reactive groups: 0

Topological Properties
Globularity: 0.0312356	Sterimol/B1: 2.48334	Sterimol/B2: 3.19444	Sterimol/B3: 4.04137
Sterimol/B4: 7.82799	Sterimol/L: 17.7125

Surface and Volume Properties
Accessible surface: 628.608	Positive charged surface: 315.311	Negative charged surface: 313.297	Volume: 335.75
Hydrophobic surface: 537.225	Hydrophilic surface: 91.383

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

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Ions/Tautomers related molecules: no related molecules available.