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MMsINC code: MMs02509825

Type: Neutral
Formula: C₂₀H₂₃Cl₂N₃O

SMILES:

ClCCN(CCNc1c2cc(OC)ccc2nc2c1cccc2)CCCl

InChI:

InChI=1/C20H23Cl2N3O/c1-26-15-6-7-19-17(14-15)20(16-4-2-3-5-18(16)24-19)23-10-13-25(11-8-21)12-9-22/h2-7,14H,8-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.59 kcal/mol

Physical Properties
Molecular Weight: 392.33 g/mol	logS: -5.09539	SlogP: 4.5881	Reactive groups: 1

Topological Properties
Globularity: 0.0996253	Sterimol/B1: 2.45012	Sterimol/B2: 2.7214	Sterimol/B3: 5.56859
Sterimol/B4: 11.9879	Sterimol/L: 15.6815

Surface and Volume Properties
Accessible surface: 668.705	Positive charged surface: 384.067	Negative charged surface: 276.142	Volume: 369.875
Hydrophobic surface: 469.491	Hydrophilic surface: 199.214

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02509826
NCID-ZINC05885625