MMsINC Database Search


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MMsINC code: MMs03006774

Type: Neutral
Formula: C₁₉H₂₆BrNO

SMILES:

Brc1ccc(cc1)C(=O)N(C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C19H26BrNO/c20-16-13-11-15(12-14-16)19(22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-14,17-18H,1-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=321.165 kcal/mol

Physical Properties
Molecular Weight: 364.327 g/mol	logS: -5.45769	SlogP: 5.5567	Reactive groups: 0

Topological Properties
Globularity: 0.161004	Sterimol/B1: 3.14733	Sterimol/B2: 3.30746	Sterimol/B3: 4.26803
Sterimol/B4: 7.69934	Sterimol/L: 14.4709

Surface and Volume Properties
Accessible surface: 549.259	Positive charged surface: 331.732	Negative charged surface: 217.527	Volume: 325.375
Hydrophobic surface: 532.074	Hydrophilic surface: 17.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.