MMsINC Database Search


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MMsINC code: MMs00288529

Type: Neutral
Formula: C₁₅H₂₂BrNO

SMILES:

Brc1ccc(cc1)C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C15H22BrNO/c1-11(2)5-4-6-12(3)17-15(18)13-7-9-14(16)10-8-13/h7-12H,4-6H2,1-3H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2188 kcal/mol

Physical Properties
Molecular Weight: 312.251 g/mol	logS: -5.53847	SlogP: 4.3937	Reactive groups: 0

Topological Properties
Globularity: 0.0792232	Sterimol/B1: 3.15416	Sterimol/B2: 3.3045	Sterimol/B3: 3.64648
Sterimol/B4: 8.04553	Sterimol/L: 15.6184

Surface and Volume Properties
Accessible surface: 553.535	Positive charged surface: 313.802	Negative charged surface: 239.733	Volume: 292.5
Hydrophobic surface: 461.71	Hydrophilic surface: 91.825

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