MMsINC Database Search


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MMsINC code: MMs00478173

Type: Neutral
Formula: C₁₈H₁₄BrNO₂

SMILES:

BrC1(Cc2ccccc2)C(=O)c2c3N(CCc3ccc2)C1=O

InChI:

InChI=1/C18H14BrNO2/c19-18(11-12-5-2-1-3-6-12)16(21)14-8-4-7-13-9-10-20(15(13)14)17(18)22/h1-8H,9-11H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.72 kcal/mol

Physical Properties
Molecular Weight: 356.219 g/mol	logS: -5.0415	SlogP: 3.56824	Reactive groups: 0

Topological Properties
Globularity: 0.066561	Sterimol/B1: 2.79605	Sterimol/B2: 4.36294	Sterimol/B3: 4.52636
Sterimol/B4: 5.77374	Sterimol/L: 13.819

Surface and Volume Properties
Accessible surface: 496.605	Positive charged surface: 259.74	Negative charged surface: 236.865	Volume: 294
Hydrophobic surface: 390.885	Hydrophilic surface: 105.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.