MMsINC Database Search


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MMsINC code: MMs02358100

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O

SMILES:

ClCCN(CCCl)c1ccc(cc1)C1=NCCc2c1cc(OC)cc2

InChI:

InChI=1/C20H22Cl2N2O/c1-25-18-7-4-15-8-11-23-20(19(15)14-18)16-2-5-17(6-3-16)24(12-9-21)13-10-22/h2-7,14H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.937 kcal/mol

Physical Properties
Molecular Weight: 377.315 g/mol	logS: -5.24468	SlogP: 4.37267	Reactive groups: 1

Topological Properties
Globularity: 0.0947145	Sterimol/B1: 2.46465	Sterimol/B2: 3.79038	Sterimol/B3: 5.89072
Sterimol/B4: 9.52415	Sterimol/L: 15.7925

Surface and Volume Properties
Accessible surface: 636.192	Positive charged surface: 384.117	Negative charged surface: 252.075	Volume: 356.625
Hydrophobic surface: 458.611	Hydrophilic surface: 177.581

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.