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MMsINC code: MMs01504691

Type: Neutral
Formula: C₁₈H₁₉BrClN₃O

SMILES:

Brc1ccccc1C(=O)Nc1cc(Cl)ccc1N1CCN(CC1)C

InChI:

InChI=1/C18H19BrClN3O/c1-22-8-10-23(11-9-22)17-7-6-13(20)12-16(17)21-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.153 kcal/mol

Physical Properties
Molecular Weight: 408.727 g/mol	logS: -5.15369	SlogP: 4.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0881568	Sterimol/B1: 2.18091	Sterimol/B2: 3.47275	Sterimol/B3: 3.84822
Sterimol/B4: 10.9604	Sterimol/L: 14.2752

Surface and Volume Properties
Accessible surface: 602.082	Positive charged surface: 342.839	Negative charged surface: 259.243	Volume: 341.625
Hydrophobic surface: 572.115	Hydrophilic surface: 29.967

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

MMs01504692
ENAMINE-ZINC03552989