MMsINC Database Search


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MMsINC code: MMs02735040

Type: Neutral
Formula: C₂₁H₁₉BrClN₃O

SMILES:

Brc1cc(NC(=O)N(Cc2ccc(Cl)cc2)CCc2ncccc2)ccc1

InChI:

InChI=1/C21H19BrClN3O/c22-17-4-3-6-20(14-17)25-21(27)26(13-11-19-5-1-2-12-24-19)15-16-7-9-18(23)10-8-16/h1-10,12,14H,11,13,15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2566 kcal/mol

Physical Properties
Molecular Weight: 444.76 g/mol	logS: -5.63893	SlogP: 6.04067	Reactive groups: 0

Topological Properties
Globularity: 0.114067	Sterimol/B1: 3.52125	Sterimol/B2: 3.87592	Sterimol/B3: 4.53106
Sterimol/B4: 9.26158	Sterimol/L: 17.3806

Surface and Volume Properties
Accessible surface: 682.338	Positive charged surface: 323.432	Negative charged surface: 358.906	Volume: 379.625
Hydrophobic surface: 646.195	Hydrophilic surface: 36.143

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.