MMsINC Database Search


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MMsINC code: MMs00701891

Type: Neutral
Formula: C₂₂H₁₉BrN₄O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C22H19BrN4O/c23-17-6-3-5-16(13-17)21-14-19(18-7-1-2-8-20(18)26-21)22(28)25-9-4-11-27-12-10-24-15-27/h1-3,5-8,10,12-15H,4,9,11H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8656 kcal/mol

Physical Properties
Molecular Weight: 435.325 g/mol	logS: -6.09946	SlogP: 4.9473	Reactive groups: 0

Topological Properties
Globularity: 0.0220833	Sterimol/B1: 2.56172	Sterimol/B2: 3.43137	Sterimol/B3: 3.76369
Sterimol/B4: 11.8773	Sterimol/L: 16.8085

Surface and Volume Properties
Accessible surface: 692.824	Positive charged surface: 379.018	Negative charged surface: 302.735	Volume: 379.75
Hydrophobic surface: 602.955	Hydrophilic surface: 89.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.