MMsINC Database Search


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MMsINC code: MMs03228798

Type: Neutral
Formula: C₂₁H₁₇BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc(OC(C)C)c(C#N)c(c1)-c1ccccc1

InChI:

InChI=1/C21H17BrN2O/c1-14(2)25-21-19(13-23)18(15-7-4-3-5-8-15)12-20(24-21)16-9-6-10-17(22)11-16/h3-12,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6855 kcal/mol

Physical Properties
Molecular Weight: 393.284 g/mol	logS: -7.40568	SlogP: 5.83698	Reactive groups: 0

Topological Properties
Globularity: 0.0643407	Sterimol/B1: 2.42308	Sterimol/B2: 2.50466	Sterimol/B3: 4.28238
Sterimol/B4: 12.04	Sterimol/L: 14.4111

Surface and Volume Properties
Accessible surface: 635.101	Positive charged surface: 299.041	Negative charged surface: 325.136	Volume: 350.125
Hydrophobic surface: 518.058	Hydrophilic surface: 117.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.