MMsINC Database Search


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MMsINC code: MMs00667130

Type: Neutral
Formula: C₁₉H₂₂BrNO₂

SMILES:

Brc1cc(C(=O)NC(CCc2ccccc2)C)c(OCC)cc1

InChI:

InChI=1/C19H22BrNO2/c1-3-23-18-12-11-16(20)13-17(18)19(22)21-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0008 kcal/mol

Physical Properties
Molecular Weight: 376.294 g/mol	logS: -5.35734	SlogP: 4.59887	Reactive groups: 0

Topological Properties
Globularity: 0.0812476	Sterimol/B1: 2.27944	Sterimol/B2: 2.40957	Sterimol/B3: 5.79939
Sterimol/B4: 9.10623	Sterimol/L: 17.3866

Surface and Volume Properties
Accessible surface: 633.102	Positive charged surface: 350.361	Negative charged surface: 282.741	Volume: 343.25
Hydrophobic surface: 564.882	Hydrophilic surface: 68.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.