MMsINC Database Search


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MMsINC code: MMs00505558

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1COc1ccccc1)cccc2

InChI:

InChI=1/C21H17ClN2O/c22-17-12-10-16(11-13-17)14-24-20-9-5-4-8-19(20)23-21(24)15-25-18-6-2-1-3-7-18/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.62 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.85088	SlogP: 5.8498	Reactive groups: 0

Topological Properties
Globularity: 0.103225	Sterimol/B1: 3.37193	Sterimol/B2: 3.99327	Sterimol/B3: 4.01464
Sterimol/B4: 8.20254	Sterimol/L: 15.7563

Surface and Volume Properties
Accessible surface: 587.149	Positive charged surface: 287.269	Negative charged surface: 299.88	Volume: 337
Hydrophobic surface: 540.226	Hydrophilic surface: 46.923

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.