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MMsINC code: MMs02319192

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O

SMILES:

ClCCN(CCCl)c1ccc(cc1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C20H19Cl2N3O/c21-10-13-25(14-11-22)16-8-6-15(7-9-16)20(26)24-19-5-1-4-18-17(19)3-2-12-23-18/h1-9,12H,10-11,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.099 kcal/mol

Physical Properties
Molecular Weight: 388.298 g/mol	logS: -5.40138	SlogP: 4.7711	Reactive groups: 1

Topological Properties
Globularity: 0.0209859	Sterimol/B1: 2.51882	Sterimol/B2: 2.62711	Sterimol/B3: 3.06361
Sterimol/B4: 8.5112	Sterimol/L: 17.754

Surface and Volume Properties
Accessible surface: 637.086	Positive charged surface: 323.673	Negative charged surface: 307.928	Volume: 356
Hydrophobic surface: 427.976	Hydrophilic surface: 209.11

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.