MMsINC Database Search


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MMsINC code: MMs02770477

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1ccc(cc1)C(\N=C\c1ccccc1O)C(OC)=O

InChI:

InChI=1/C20H22Cl2N2O3/c1-27-20(26)19(23-14-16-4-2-3-5-18(16)25)15-6-8-17(9-7-15)24(12-10-21)13-11-22/h2-9,14,19,25H,10-13H2,1H3/b23-14+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.694 kcal/mol

Physical Properties
Molecular Weight: 409.313 g/mol	logS: -4.75785	SlogP: 4.1049	Reactive groups: 1

Topological Properties
Globularity: 0.111339	Sterimol/B1: 2.22358	Sterimol/B2: 2.7814	Sterimol/B3: 5.2942
Sterimol/B4: 11.3562	Sterimol/L: 17.572

Surface and Volume Properties
Accessible surface: 692.861	Positive charged surface: 401.709	Negative charged surface: 291.152	Volume: 377.125
Hydrophobic surface: 470.96	Hydrophilic surface: 221.901

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

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Ions/Tautomers related molecules: no related molecules available.