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CHEMDIV-ZINC06936657

 MMsINC code: MMs01064872
Type: Neutral
Formula: C24H30N6O
SMILES:   O=C(Nc1ccccc1CC)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C24H30N6O/c1-2-17-8-5-6-9-19(17)27-24(31)18-11-14-29(15-12-18)22-21-23(26-16-25-22)30-13-7-3-4-10-20(30)28-21/h5-6,8-9,16,18H,2-4,7,10-15H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -5.2066  SlogP: 4.23654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379498  Sterimol/B1: 1.98232  Sterimol/B2: 2.60244  Sterimol/B3: 5.16052
  Sterimol/B4: 8.64533  Sterimol/L: 19.9433 
 
 Surface and Volume Properties
  Accessible surface: 705.91  Positive charged surface: 536.462  Negative charged surface: 169.448  Volume: 412.75
  Hydrophobic surface: 580.987  Hydrophilic surface: 124.923
 
 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.