MMsINC Database Search


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MMsINC code: MMs03434994

Type: Neutral
Formula: C₂₂H₁₉BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N(CC=C)CC=C

InChI:

InChI=1/C22H19BrN2O/c1-3-13-25(14-4-2)22(26)19-15-21(16-9-11-17(23)12-10-16)24-20-8-6-5-7-18(19)20/h3-12,15H,1-2,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6549 kcal/mol

Physical Properties
Molecular Weight: 407.311 g/mol	logS: -6.49159	SlogP: 5.4785	Reactive groups: 0

Topological Properties
Globularity: 0.175322	Sterimol/B1: 2.30445	Sterimol/B2: 6.29039	Sterimol/B3: 6.71482
Sterimol/B4: 6.84277	Sterimol/L: 15.235

Surface and Volume Properties
Accessible surface: 632.423	Positive charged surface: 298.272	Negative charged surface: 326.638	Volume: 367.75
Hydrophobic surface: 505.109	Hydrophilic surface: 127.314

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.