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PUBCHEM-ZINC04771755

 MMsINC code: MMs03168567
Type: Neutral
Formula: C25H30BrN7O3
SMILES:   BrCC(=O)Nc1ccc(cc1)CCCC(=O)Nc1ccc(OCCCc2c(nc(nc2N)N)N)cc1
InChI:   InChI=1/C25H30BrN7O3/c26-15-22(35)31-17-8-6-16(7-9-17)3-1-5-21(34)30-18-10-12-19(13-11-18)36-14-2-4-20-23(27)32-25(29)33-24(20)28/h6-13H,1-5,14-15H2,(H,30,34)(H,31,35)(H6,27,28,29,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.465 g/mol  logS: -6.48038  SlogP: 3.52954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0218723  Sterimol/B1: 2.76881  Sterimol/B2: 4.4155  Sterimol/B3: 5.04553
  Sterimol/B4: 5.68259  Sterimol/L: 29.577 
 
 Surface and Volume Properties
  Accessible surface: 892.291  Positive charged surface: 566.053  Negative charged surface: 326.239  Volume: 485.25
  Hydrophobic surface: 479.722  Hydrophilic surface: 412.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.