MMsINC Database Search


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MMsINC code: MMs02293821

Type: Neutral
Formula: C₂₂H₁₈Br₂N₄O₂

SMILES:

Brc1cc(Nc2nc(nc3c2cc(OC)c(OC)c3)Nc2cc(Br)ccc2)ccc1

InChI:

InChI=1/C22H18Br2N4O2/c1-29-19-11-17-18(12-20(19)30-2)27-22(26-16-8-4-6-14(24)10-16)28-21(17)25-15-7-3-5-13(23)9-15/h3-12H,1-2H3,(H2,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.103 kcal/mol

Physical Properties
Molecular Weight: 530.22 g/mol	logS: -8.5696	SlogP: 6.6592	Reactive groups: 0

Topological Properties
Globularity: 0.0408842	Sterimol/B1: 2.53461	Sterimol/B2: 2.98308	Sterimol/B3: 3.95345
Sterimol/B4: 11.8146	Sterimol/L: 15.8233

Surface and Volume Properties
Accessible surface: 709.773	Positive charged surface: 373.097	Negative charged surface: 331.398	Volume: 413.375
Hydrophobic surface: 639.718	Hydrophilic surface: 70.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.