MMsINC Database Search


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MMsINC code: MMs03110040

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1cncnc1NCc1ccc(OC)cc1OC

InChI:

InChI=1/C19H18ClN3O2/c1-24-14-8-7-13(18(9-14)25-2)10-22-19-16(11-21-12-23-19)15-5-3-4-6-17(15)20/h3-9,11-12H,10H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0163 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -5.42479	SlogP: 4.6927	Reactive groups: 0

Topological Properties
Globularity: 0.231318	Sterimol/B1: 3.59483	Sterimol/B2: 5.1839	Sterimol/B3: 6.72752
Sterimol/B4: 6.79288	Sterimol/L: 15.1418

Surface and Volume Properties
Accessible surface: 611.784	Positive charged surface: 429.9	Negative charged surface: 180.746	Volume: 332.5
Hydrophobic surface: 532.735	Hydrophilic surface: 79.049

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.