MMsINC Database Search


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MMsINC code: MMs00702570

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C21H20Cl2N2O2/c1-4-13-8-6-9-14(5-2)19(13)24-21(26)17-12(3)27-25-20(17)18-15(22)10-7-11-16(18)23/h6-11H,4-5H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.124 kcal/mol

Physical Properties
Molecular Weight: 403.309 g/mol	logS: -7.52975	SlogP: 6.33386	Reactive groups: 0

Topological Properties
Globularity: 0.294527	Sterimol/B1: 2.1189	Sterimol/B2: 2.48318	Sterimol/B3: 6.58987
Sterimol/B4: 8.72679	Sterimol/L: 13.1309

Surface and Volume Properties
Accessible surface: 602.804	Positive charged surface: 289.158	Negative charged surface: 313.646	Volume: 366.75
Hydrophobic surface: 527.135	Hydrophilic surface: 75.669

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.