MMsINC Database Search


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MMsINC code: MMs02285564

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Cl\C(=C(/CNc1ncccc1)\c1ccccc1)\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H21ClN2O2/c1-26-19-12-11-17(14-20(19)27-2)22(23)18(16-8-4-3-5-9-16)15-25-21-10-6-7-13-24-21/h3-14H,15H2,1-2H3,(H,24,25)/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.809 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -5.21726	SlogP: 5.318	Reactive groups: 0

Topological Properties
Globularity: 0.11807	Sterimol/B1: 2.52954	Sterimol/B2: 5.36734	Sterimol/B3: 6.97018
Sterimol/B4: 7.0884	Sterimol/L: 16.0598

Surface and Volume Properties
Accessible surface: 645.7	Positive charged surface: 423.929	Negative charged surface: 221.772	Volume: 367.125
Hydrophobic surface: 601.032	Hydrophilic surface: 44.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.