MMsINC Database Search


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MMsINC code: MMs00671436

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)c(Cl)cc1

InChI:

InChI=1/C17H16BrClN2O/c18-12-3-8-16(19)15(11-12)17(22)20-13-4-6-14(7-5-13)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.237 kcal/mol

Physical Properties
Molecular Weight: 379.685 g/mol	logS: -5.65934	SlogP: 4.955	Reactive groups: 0

Topological Properties
Globularity: 0.0288573	Sterimol/B1: 3.09818	Sterimol/B2: 3.52058	Sterimol/B3: 3.89365
Sterimol/B4: 5.86849	Sterimol/L: 17.3012

Surface and Volume Properties
Accessible surface: 573.044	Positive charged surface: 286.567	Negative charged surface: 286.477	Volume: 311.25
Hydrophobic surface: 528.855	Hydrophilic surface: 44.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.