MMsINC Database Search


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MMsINC code: MMs00513780

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1ccc(OCc2nc3c(n2Cc2ccccc2C)cccc3)cc1

InChI:

InChI=1/C22H19ClN2O/c1-16-6-2-3-7-17(16)14-25-21-9-5-4-8-20(21)24-22(25)15-26-19-12-10-18(23)11-13-19/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.638 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -6.3248	SlogP: 6.15822	Reactive groups: 0

Topological Properties
Globularity: 0.0964797	Sterimol/B1: 2.44862	Sterimol/B2: 4.6195	Sterimol/B3: 4.95329
Sterimol/B4: 7.03481	Sterimol/L: 16.711

Surface and Volume Properties
Accessible surface: 603.879	Positive charged surface: 298.908	Negative charged surface: 304.97	Volume: 348.25
Hydrophobic surface: 559.408	Hydrophilic surface: 44.471

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

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Ions/Tautomers related molecules: no related molecules available.