MMsINC Database Search


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MMsINC code: MMs00659346

Type: Neutral
Formula: C₁₈H₁₉BrClN₃O

SMILES:

Brc1cc(C(=O)Nc2ccccc2N2CCN(CC2)C)c(Cl)cc1

InChI:

InChI=1/C18H19BrClN3O/c1-22-8-10-23(11-9-22)17-5-3-2-4-16(17)21-18(24)14-12-13(19)6-7-15(14)20/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)=158.206 kcal/mol

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

Topological Properties
Globularity: 0.0899682	Sterimol/B1: 3.17738	Sterimol/B2: 3.46161	Sterimol/B3: 3.87532
Sterimol/B4: 9.86181	Sterimol/L: 14.2348

Surface and Volume Properties
Accessible surface: 603.499	Positive charged surface: 341.557	Negative charged surface: 261.942	Volume: 343.25
Hydrophobic surface: 569.403	Hydrophilic surface: 34.096

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

MMs00659347
CHEMBRIDGE-ZINC01078261