MMsINC Database Search


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MMsINC code: MMs02904966

Type: Neutral
Formula: C₂₁H₁₇BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(OCC)c(C#N)c(c1)-c1ccc(cc1)C

InChI:

InChI=1/C21H17BrN2O/c1-3-25-21-19(13-23)18(15-6-4-14(2)5-7-15)12-20(24-21)16-8-10-17(22)11-9-16/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5034 kcal/mol

Physical Properties
Molecular Weight: 393.284 g/mol	logS: -7.55239	SlogP: 5.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0314551	Sterimol/B1: 2.01495	Sterimol/B2: 2.89283	Sterimol/B3: 3.24757
Sterimol/B4: 12.0094	Sterimol/L: 15.9701

Surface and Volume Properties
Accessible surface: 635.277	Positive charged surface: 313.803	Negative charged surface: 311.649	Volume: 352.625
Hydrophobic surface: 532.396	Hydrophilic surface: 102.881

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.