MMsINC Database Search


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MMsINC code: MMs00658153

Type: Neutral
Formula: C₁₉H₁₉BrClN₃O₂

SMILES:

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

InChI:

InChI=1/C19H19BrClN3O2/c1-13(25)23-8-10-24(11-9-23)18-5-3-2-4-17(18)22-19(26)15-12-14(20)6-7-16(15)21/h2-7,12H,8-11H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.007 kcal/mol

Physical Properties
Molecular Weight: 436.737 g/mol	logS: -5.32974	SlogP: 4.0233	Reactive groups: 0

Topological Properties
Globularity: 0.100309	Sterimol/B1: 2.49508	Sterimol/B2: 4.07921	Sterimol/B3: 4.92249
Sterimol/B4: 9.14442	Sterimol/L: 15.5088

Surface and Volume Properties
Accessible surface: 624.736	Positive charged surface: 316.455	Negative charged surface: 308.281	Volume: 361.5
Hydrophobic surface: 556.191	Hydrophilic surface: 68.545

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.