MMsINC Database Search


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MMsINC code: MMs00678056

Type: Neutral
Formula: C₁₇H₁₅BrCl₂N₂O

SMILES:

Brc1cc(C(=O)Nc2cc(Cl)c(N3CCCC3)cc2)c(Cl)cc1

InChI:

InChI=1/C17H15BrCl2N2O/c18-11-3-5-14(19)13(9-11)17(23)21-12-4-6-16(15(20)10-12)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.334 kcal/mol

Physical Properties
Molecular Weight: 414.13 g/mol	logS: -6.39363	SlogP: 5.6084	Reactive groups: 0

Topological Properties
Globularity: 0.0359207	Sterimol/B1: 2.9396	Sterimol/B2: 3.78779	Sterimol/B3: 4.69154
Sterimol/B4: 5.57776	Sterimol/L: 17.2168

Surface and Volume Properties
Accessible surface: 596.904	Positive charged surface: 274.588	Negative charged surface: 322.316	Volume: 328.75
Hydrophobic surface: 553.508	Hydrophilic surface: 43.396

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.