MMsINC Database Search


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MMsINC code: MMs00968586

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O

SMILES:

Clc1cc(Nc2c3CCCCc3nc3c2ccc(Cl)c3)ccc1OC

InChI:

InChI=1/C20H18Cl2N2O/c1-25-19-9-7-13(11-16(19)22)23-20-14-4-2-3-5-17(14)24-18-10-12(21)6-8-15(18)20/h6-11H,2-5H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5375 kcal/mol

Physical Properties
Molecular Weight: 373.283 g/mol	logS: -6.20151	SlogP: 6.17254	Reactive groups: 0

Topological Properties
Globularity: 0.124261	Sterimol/B1: 4.50108	Sterimol/B2: 4.61374	Sterimol/B3: 5.11221
Sterimol/B4: 8.32173	Sterimol/L: 14.697

Surface and Volume Properties
Accessible surface: 600.792	Positive charged surface: 344.282	Negative charged surface: 254.005	Volume: 338.625
Hydrophobic surface: 563.9	Hydrophilic surface: 36.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.