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PUBCHEM-ZINC05967641

 MMsINC code: MMs03467332
Type: Neutral
Formula: C25H27N5O
SMILES:   O(CC)c1cc2c3ncnc(N4CCN(CC4)C\C=C/c4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C25H27N5O/c1-2-31-20-10-11-22-21(17-20)23-24(28-22)25(27-18-26-23)30-15-13-29(14-16-30)12-6-9-19-7-4-3-5-8-19/h3-11,17-18,28H,2,12-16H2,1H3/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.32983  SlogP: 4.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402475  Sterimol/B1: 4.20002  Sterimol/B2: 4.2482  Sterimol/B3: 4.38064
  Sterimol/B4: 8.40707  Sterimol/L: 20.3019 
 
 Surface and Volume Properties
  Accessible surface: 730.251  Positive charged surface: 509.918  Negative charged surface: 214.078  Volume: 410.875
  Hydrophobic surface: 598.73  Hydrophilic surface: 131.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03467333
PUBCHEM-ZINC05967641