MMsINC Database Search


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MMsINC code: MMs00495848

Type: Neutral
Formula: C₁₆H₁₇BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC(C)c1ccc(cc1)CC

InChI:

InChI=1/C16H17BrN2O/c1-3-12-4-6-13(7-5-12)11(2)19-16(20)14-8-15(17)10-18-9-14/h4-11H,3H2,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9532 kcal/mol

Physical Properties
Molecular Weight: 333.229 g/mol	logS: -4.44751	SlogP: 3.99297	Reactive groups: 0

Topological Properties
Globularity: 0.0537263	Sterimol/B1: 3.27479	Sterimol/B2: 3.4801	Sterimol/B3: 3.69776
Sterimol/B4: 5.27178	Sterimol/L: 18.1618

Surface and Volume Properties
Accessible surface: 554.265	Positive charged surface: 303.849	Negative charged surface: 250.416	Volume: 292
Hydrophobic surface: 462.724	Hydrophilic surface: 91.541

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.