MMsINC Database Search


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MMsINC code: MMs03154224

Type: Neutral
Formula: C₂₁H₂₃Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1CNc1ncc(n1CCOC)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H23Cl2N3O2/c1-3-28-16-9-7-15(8-10-16)20-14-25-21(26(20)11-12-27-2)24-13-17-18(22)5-4-6-19(17)23/h4-10,14H,3,11-13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9413 kcal/mol

Physical Properties
Molecular Weight: 420.34 g/mol	logS: -6.4332	SlogP: 6.0469	Reactive groups: 0

Topological Properties
Globularity: 0.0374898	Sterimol/B1: 3.79851	Sterimol/B2: 4.50979	Sterimol/B3: 4.93063
Sterimol/B4: 6.83994	Sterimol/L: 20.7722

Surface and Volume Properties
Accessible surface: 703.398	Positive charged surface: 431.785	Negative charged surface: 271.612	Volume: 389.625
Hydrophobic surface: 633.646	Hydrophilic surface: 69.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.