MMsINC Database Search


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MMsINC code: MMs02719954

Type: Neutral
Formula: C₂₆H₂₇BrN₄O₂

SMILES:

Brc1cc2c(nc(cc2C(=O)N(Cc2c(n(nc2C)C)C)C)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C26H27BrN4O2/c1-6-33-20-10-7-18(8-11-20)25-14-22(21-13-19(27)9-12-24(21)28-25)26(32)30(4)15-23-16(2)29-31(5)17(23)3/h7-14H,6,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.591 kcal/mol

Physical Properties
Molecular Weight: 507.432 g/mol	logS: -6.60145	SlogP: 6.31114	Reactive groups: 0

Topological Properties
Globularity: 0.123695	Sterimol/B1: 3.717	Sterimol/B2: 4.49478	Sterimol/B3: 4.795
Sterimol/B4: 11.0619	Sterimol/L: 16.3928

Surface and Volume Properties
Accessible surface: 783.397	Positive charged surface: 464.614	Negative charged surface: 307.166	Volume: 457.25
Hydrophobic surface: 691.675	Hydrophilic surface: 91.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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.