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CHEMDIV-ZINC06936717

 MMsINC code: MMs01064889
Type: Neutral
Formula: C24H30N6O
SMILES:   O=C(Nc1cc(C)c(cc1)C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C24H30N6O/c1-16-7-8-19(14-17(16)2)27-24(31)18-9-12-29(13-10-18)22-21-23(26-15-25-22)30-11-5-3-4-6-20(30)28-21/h7-8,14-15,18H,3-6,9-13H2,1-2H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -5.47875  SlogP: 4.29101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384201  Sterimol/B1: 2.97703  Sterimol/B2: 3.97464  Sterimol/B3: 5.24252
  Sterimol/B4: 7.35432  Sterimol/L: 21.0559 
 
 Surface and Volume Properties
  Accessible surface: 717.692  Positive charged surface: 544.226  Negative charged surface: 173.465  Volume: 413.875
  Hydrophobic surface: 608.121  Hydrophilic surface: 109.571
 
 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: no related molecules available.