MMsINC Database Search


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MMsINC code: MMs00330268

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₂

SMILES:

ClC1(Cl)CC1Cn1c2c(nc1Cc1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C20H20Cl2N2O2/c1-25-17-8-7-13(9-18(17)26-2)10-19-23-15-5-3-4-6-16(15)24(19)12-14-11-20(14,21)22/h3-9,14H,10-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.925 kcal/mol

Physical Properties
Molecular Weight: 391.298 g/mol	logS: -5.44756	SlogP: 5.52437	Reactive groups: 0

Topological Properties
Globularity: 0.163311	Sterimol/B1: 2.235	Sterimol/B2: 3.61688	Sterimol/B3: 6.14807
Sterimol/B4: 7.91476	Sterimol/L: 15.3432

Surface and Volume Properties
Accessible surface: 642.815	Positive charged surface: 374.653	Negative charged surface: 268.161	Volume: 359.625
Hydrophobic surface: 474.615	Hydrophilic surface: 168.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.