MMsINC Database Search


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MMsINC code: MMs00268530

Type: Neutral
Formula: C₁₉H₂₁BrN₂

SMILES:

Brc1ccccc1\N=C/1\NC(Cc2cc(C)c(cc\12)C)(C)C

InChI:

InChI=1/C19H21BrN2/c1-12-9-14-11-19(3,4)22-18(15(14)10-13(12)2)21-17-8-6-5-7-16(17)20/h5-10H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7587 kcal/mol

Physical Properties
Molecular Weight: 357.295 g/mol	logS: -6.32616	SlogP: 5.06851	Reactive groups: 0

Topological Properties
Globularity: 0.0604217	Sterimol/B1: 3.13055	Sterimol/B2: 3.4607	Sterimol/B3: 5.77699
Sterimol/B4: 6.15186	Sterimol/L: 15.0677

Surface and Volume Properties
Accessible surface: 563.106	Positive charged surface: 301.009	Negative charged surface: 262.097	Volume: 323.25
Hydrophobic surface: 511.932	Hydrophilic surface: 51.174

Pharmacophoric Properties
Hydrogen bond donors: 1	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.