MMsINC Database Search


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MMsINC code: MMs00674061

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1ccc(OCc2nc3c(n2Cc2ccc(cc2)C)cccc3)cc1

InChI:

InChI=1/C22H19ClN2O/c1-16-6-8-17(9-7-16)14-25-21-5-3-2-4-20(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)=81.8022 kcal/mol

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

Topological Properties
Globularity: 0.110959	Sterimol/B1: 2.19511	Sterimol/B2: 2.94338	Sterimol/B3: 4.6397
Sterimol/B4: 9.78668	Sterimol/L: 16.9596

Surface and Volume Properties
Accessible surface: 610.741	Positive charged surface: 315.754	Negative charged surface: 294.987	Volume: 352.375
Hydrophobic surface: 565.426	Hydrophilic surface: 45.315

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.