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CHEMDIV-ZINC04176491

 MMsINC code: MMs00930818
Type: Neutral
Formula: C25H34N6O3
SMILES:   O=C(N)C1CCN(CC1)C(=O)CCC(=O)Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1
InChI:   InChI=1/C25H34N6O3/c1-17-15-22(30-13-11-29(2)12-14-30)28-21-4-3-19(16-20(17)21)27-23(32)5-6-24(33)31-9-7-18(8-10-31)25(26)34/h3-4,15-16,18H,5-14H2,1-2H3,(H2,26,34)(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.586 g/mol  logS: -3.35267  SlogP: 1.73762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278646  Sterimol/B1: 2.20212  Sterimol/B2: 3.08748  Sterimol/B3: 5.22471
  Sterimol/B4: 7.09313  Sterimol/L: 24.4963 
 
 Surface and Volume Properties
  Accessible surface: 796.289  Positive charged surface: 620.217  Negative charged surface: 171.401  Volume: 452.25
  Hydrophobic surface: 598.556  Hydrophilic surface: 197.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00930819
CHEMDIV-ZINC04176491