MMsINC Database Search


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MMsINC code: MMs02290320

Type: Neutral
Formula: C₂₀H₂₂ClNO₂

SMILES:

ClCCCc1ccccc1C1=NCCc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C20H22ClNO2/c1-23-18-12-15-9-11-22-20(17(15)13-19(18)24-2)16-8-4-3-6-14(16)7-5-10-21/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.43 kcal/mol

Physical Properties
Molecular Weight: 343.854 g/mol	logS: -4.83917	SlogP: 4.26864	Reactive groups: 1

Topological Properties
Globularity: 0.321395	Sterimol/B1: 4.2737	Sterimol/B2: 5.52903	Sterimol/B3: 5.88817
Sterimol/B4: 6.9542	Sterimol/L: 14.4378

Surface and Volume Properties
Accessible surface: 592.149	Positive charged surface: 410.711	Negative charged surface: 181.438	Volume: 336.625
Hydrophobic surface: 495.559	Hydrophilic surface: 96.59

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

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Ions/Tautomers related molecules: no related molecules available.